4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole

C17H14ClN — CID 134968895

IUPAC4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole
SMILESC=C[C@@H](c1ccccc1)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C17H14ClN/c1-2-13(12-7-4-3-5-8-12)14-11-19-16-10-6-9-15(18)17(14)16/h2-11,13,19H,1H2/t13-/m0/s1
InChIKeyWFHYRMJXFBPDOU-ZDUSSCGKSA-N
MW267.76 g/mol
LogP5.14
Rot. Bonds3

About 4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole

4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole (PubChem CID 134968895) has the molecular formula C17H14ClN and a molecular weight of 267.76 g/mol. Its IUPAC name is 4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole.

Molecular Properties

Compound Name4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole
PubChem CID134968895
Molecular FormulaC17H14ClN
Molecular Weight267.76 g/mol
Exact Mass267.08
IUPAC Name4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole
SMILESC=C[C@@H](c1ccccc1)c1c[nH]c2cccc(Cl)c12
InChIInChI=1S/C17H14ClN/c1-2-13(12-7-4-3-5-8-12)14-11-19-16-10-6-9-15(18)17(14)16/h2-11,13,19H,1H2/t13-/m0/s1
InChIKeyWFHYRMJXFBPDOU-ZDUSSCGKSA-N
XLogP5.14
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.76
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-2-(4-chloro-1H-indol-3-yl)-1,2-diphenylethanol
CID 72707576
4-chloro-3-propan-2-yl-1H-indole
CID 129292866
(3R)-3-(4-chloro-1H-indol-3-yl)-N-methyl-3-phenylpropan-1-amine
CID 58088531
(2S,3S)-2,3-diamino-3-(4-chloro-1H-indol-3-yl)propanoic acid
CID 174256823
4-bromo-3-[(E,1S)-1,3-diphenylprop-2-enyl]-1H-indole
CID 177440064
(1S)-1-(4-chloro-1H-indol-3-yl)propan-1-amine
CID 82758826
3-(1-phenylprop-2-enyl)-1H-indole-5-carbonitrile
CID 102393521
3-[(1R)-1-thiophen-3-ylprop-2-enyl]-1H-indole
CID 134968815
2-(4-chloro-1H-indol-3-yl)butanedioic acid
CID 23513553
1-(4-chloro-1H-indol-3-yl)-N,N-dimethyl-1-(4-methylphenyl)methanamine
CID 110453486
1-(4-chloro-1H-indol-3-yl)-N,N-dimethyl-1-pyridin-4-ylmethanamine
CID 110453465
4-(4-chloro-1H-indol-3-yl)pentanoic acid
CID 115420859

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole?
The IUPAC name of 4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole (CID 134968895) is 4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole.
What is the SMILES notation for 4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole?
The canonical SMILES for 4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole is C=C[C@@H](c1ccccc1)c1c[nH]c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole?
The InChIKey is WFHYRMJXFBPDOU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H14ClN/c1-2-13(12-7-4-3-5-8-12)14-11-19-16-10-6-9-15(18)17(14)16/h2-11,13,19H,1H2/t13-/m0/s1.
What are the key properties of 4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole?
4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole has a molecular weight of 267.76 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1S)-1-phenylprop-2-enyl]-1H-indole is sourced from PubChem (CID 134968895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).