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

C25H19ClN2 — CID 126370897

IUPAC(E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESCc1ccccc1Cn1cc(/C=C(/C#N)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C25H19ClN2/c1-18-6-2-3-7-20(18)16-28-17-22(24-8-4-5-9-25(24)28)14-21(15-27)19-10-12-23(26)13-11-19/h2-14,17H,16H2,1H3/b21-14-
InChIKeyZTEDPZAUBCLCTM-STZFKDTASA-N
MW382.89 g/mol
LogP6.72
Rot. Bonds4

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

(E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile (PubChem CID 126370897) has the molecular formula C25H19ClN2 and a molecular weight of 382.89 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
PubChem CID126370897
Molecular FormulaC25H19ClN2
Molecular Weight382.89 g/mol
Exact Mass382.12
IUPAC Name(E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
SMILESCc1ccccc1Cn1cc(/C=C(/C#N)c2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C25H19ClN2/c1-18-6-2-3-7-20(18)16-28-17-22(24-8-4-5-9-25(24)28)14-21(15-27)19-10-12-23(26)13-11-19/h2-14,17H,16H2,1H3/b21-14-
InChIKeyZTEDPZAUBCLCTM-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-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126005354
(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile
CID 126364856
2-(2-chlorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 4038734
3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3304288
4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
CID 2235443
1-[(2-methylphenyl)methyl]indole-3-carbonitrile
CID 82086172
(Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile
CID 126362348
2-(4-chlorophenyl)-N-[(Z)-[1-[(2-methylphenyl)methyl]indol-3-yl]methylideneamino]acetamide
CID 126373063
(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 1420794
2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2967378
(E)-2-benzoyl-3-[1-[(2-chlorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21381879
(E)-2-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126395014

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile (CID 126370897) is (E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile is Cc1ccccc1Cn1cc(/C=C(/C#N)c2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of (E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?
The InChIKey is ZTEDPZAUBCLCTM-STZFKDTASA-N. The full InChI is InChI=1S/C25H19ClN2/c1-18-6-2-3-7-20(18)16-28-17-22(24-8-4-5-9-25(24)28)14-21(15-27)19-10-12-23(26)13-11-19/h2-14,17H,16H2,1H3/b21-14-.
What are the key properties of (E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile?
(E)-2-(4-chlorophenyl)-3-[1-[(2-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-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 126370897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).