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Home> Hot Product Listed 1   > 1H-Indole,5-ethoxy-1-methyl-(9CI)
76260-78-1 structure

1H-Indole,5-ethoxy-1-methyl-(9CI)

CAS No.:76260-78-1
Molecular Weight:1348.61478
Molecular Formula:FORMULA: (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C63H97N17O14S/c1-37(2)33-45(56(87)76-44(27-32-95-4)62(93)94-3)72-52(83)36-71-53(84)46(34-38-15-7-5-8-16-38)77-57(88)47(35-39-17-9-6-10-18-39)78-55(86)41(22-24-50(66)81)73-54(85)42(23-25-51(67)82)74-58(89)49-21-14-31-80(49)61(92)43(19-11-12-28-64)75-59(90)48-20-13-30-79(48)60(91)40(65)26-29-70-63(68)69/h5-10,15-18,37,40-49H,11-14,19-36,64-65H2,1-4H3,(H2,66,81)(H2,67,82)(H,71,84)(H,72,83)(H,73,85)(H,74,89)(H,75,90)(H,76,87)(H,77,88)(H,78,86)(H4,68,69,70)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
Canonical Smiles
CC(C)CC(C(=O)NC(CCSC)C(=O)OC)NC(=O)CNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCN=C(N)N)N
Isomers Smiles
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)OC)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)
NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=
O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCN=C(N)N)N
Properties
Refractive Index
1.653
Safety and Handling
Safety Statements
WGK Germany 3
Computational chemical data
  • Molecular Weight:1348.61478g/mol
  • Molecular Formula:FORMULA:
  • Exact Mass:1347.712162
  • Monoisotopic Mass:1347.712162
  • Complexity:2620
  • Rotatable Bond Count:42
  • Hydrogen Bond Donor Count:14
  • Hydrogen Bond Acceptor Count:18
  • Topological Polar Surface Area:528
  • Heavy Atom Count:95
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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