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1H-Indole, 5-chloro-1-(4-piperidinyl)- structure
1H-Indole, 5-chloro-1-(4-piperidinyl)- structure

1H-Indole, 5-chloro-1-(4-piperidinyl)-

CAS No.: 1996-90-3
Molecular Weight:330.69
Modify Date.: 2022-02-13 03:57
1. Names and Identifiers
1.1 Name
1H-Indole, 5-chloro-1-(4-piperidinyl)-
1.2 CAS No.
1996-90-3
1.3 CID
138755494
1.4 Molecular Formula
C19H31IN4O2 (isomer)
1.5 Inchi
InChI=1S/C14H10ClF3N2O2/c15-11-6-1-2-7-12(11)19-13(21)20(22)10-5-3-4-9(8-10)14(16,17)18/h1-8,22H,(H,19,21)
1.6 InChkey
MPVMXCXUZGCTBR-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C(C(=C1)NC(=O)N(C2=CC=CC(=C2)C(F)(F)F)O)Cl
1.8 Isomers Smiles
C1=CC=C(C(=C1)NC(=O)N(C2=CC=CC(=C2)C(F)(F)F)O)Cl
2. Properties
3.1 Density
1.3±0.1 g/cm3 (Predicted)
3.1 Flash Point
268.4±30.1 °C (Predicted)
3. Computational chemical data
  • Molecular Weight: 330.69g/mol
  • Molecular Formula: C19H31IN4O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.7
  • Exact Mass: 330.0382897
  • Monoisotopic Mass: 330.0382897
  • Complexity: 395
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 52.6
  • Heavy Atom Count: 22
  • Defined Atom Stereocenter Count: 0
  • 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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