(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile

C25H19ClN2 — CID 126005354

IUPAC(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESCc1cccc(Cn2cc(/C=C(/C#N)c3ccc(Cl)cc3)c3ccccc32)c1
InChIInChI=1S/C25H19ClN2/c1-18-5-4-6-19(13-18)16-28-17-22(24-7-2-3-8-25(24)28)14-21(15-27)20-9-11-23(26)12-10-20/h2-14,17H,16H2,1H3/b21-14-
InChIKeyQFHVEVGHDYPQAM-STZFKDTASA-N
MW382.89 g/mol
LogP6.72
Rot. Bonds4

About (E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile

(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 126005354) has the molecular formula C25H19ClN2 and a molecular weight of 382.89 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
PubChem CID126005354
Molecular FormulaC25H19ClN2
Molecular Weight382.89 g/mol
Exact Mass382.12
IUPAC Name(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESCc1cccc(Cn2cc(/C=C(/C#N)c3ccc(Cl)cc3)c3ccccc32)c1
InChIInChI=1S/C25H19ClN2/c1-18-5-4-6-19(13-18)16-28-17-22(24-7-2-3-8-25(24)28)14-21(15-27)20-9-11-23(26)12-10-20/h2-14,17H,16H2,1H3/b21-14-
InChIKeyQFHVEVGHDYPQAM-STZFKDTASA-N
XLogP6.72
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126370897
(E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21375161
(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014
3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
CID 2952107
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126398272
4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
CID 2235443
(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile
CID 126364856
(E)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-(4-chlorophenyl)sulfonylprop-2-enenitrile
CID 17349261
3-(1-methylindol-3-yl)-2-(3-methylphenyl)prop-2-enenitrile
CID 2991587
3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3304288
(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 1420794

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 126005354) is (E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile is Cc1cccc(Cn2cc(/C=C(/C#N)c3ccc(Cl)cc3)c3ccccc32)c1.
What is the InChIKey of (E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?
The InChIKey is QFHVEVGHDYPQAM-STZFKDTASA-N. The full InChI is InChI=1S/C25H19ClN2/c1-18-5-4-6-19(13-18)16-28-17-22(24-7-2-3-8-25(24)28)14-21(15-27)20-9-11-23(26)12-10-20/h2-14,17H,16H2,1H3/b21-14-.
What are the key properties of (E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?
(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile has a molecular weight of 382.89 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 126005354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).