(Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile

C25H18Cl2N2 — CID 126362348

IUPAC(Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile
SMILESCc1c(/C=C(\C#N)c2ccc(Cl)cc2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C25H18Cl2N2/c1-17-23(14-20(15-28)18-10-12-21(26)13-11-18)22-7-3-5-9-25(22)29(17)16-19-6-2-4-8-24(19)27/h2-14H,16H2,1H3/b20-14+
InChIKeyISTVEKKWSWNBHU-XSFVSMFZSA-N
MW417.34 g/mol
LogP7.37
Rot. Bonds4

About (Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile

(Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile (PubChem CID 126362348) has the molecular formula C25H18Cl2N2 and a molecular weight of 417.34 g/mol. Its IUPAC name is (Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile
PubChem CID126362348
Molecular FormulaC25H18Cl2N2
Molecular Weight417.34 g/mol
Exact Mass416.08
IUPAC Name(Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile
SMILESCc1c(/C=C(\C#N)c2ccc(Cl)cc2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C25H18Cl2N2/c1-17-23(14-20(15-28)18-10-12-21(26)13-11-18)22-7-3-5-9-25(22)29(17)16-19-6-2-4-8-24(19)27/h2-14H,16H2,1H3/b20-14+
InChIKeyISTVEKKWSWNBHU-XSFVSMFZSA-N
XLogP7.37
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 57.37
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)-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375153
4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile
CID 967502
2-[[3-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 3571637
(E)-3-(1-benzyl-2-methylindol-3-yl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396480
(E)-2-(4-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126370897
(Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 19574884
(E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide
CID 35261623
(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202735
N-[(Z)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148711
(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 7084373
3-[[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126405597
(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126005354

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile (CID 126362348) is (Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile is Cc1c(/C=C(\C#N)c2ccc(Cl)cc2)c2ccccc2n1Cc1ccccc1Cl.
What is the InChIKey of (Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile?
The InChIKey is ISTVEKKWSWNBHU-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H18Cl2N2/c1-17-23(14-20(15-28)18-10-12-21(26)13-11-18)22-7-3-5-9-25(22)29(17)16-19-6-2-4-8-24(19)27/h2-14H,16H2,1H3/b20-14+.
What are the key properties of (Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile?
(Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile has a molecular weight of 417.34 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 126362348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).