(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide

C30H22ClN3O — CID 7084373

IUPAC(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
SMILESCc1c(/C=C(/C#N)C(=O)Nc2ccc3ccccc3c2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C30H22ClN3O/c1-20-28(27-8-4-5-9-29(27)34(20)19-21-10-13-25(31)14-11-21)17-24(18-32)30(35)33-26-15-12-22-6-2-3-7-23(22)16-26/h2-17H,19H2,1H3,(H,33,35)/b24-17-
InChIKeyMAZWBKFHTYZEAQ-ULJHMMPZSA-N
MW475.98 g/mol
LogP7.35
Rot. Bonds5

About (Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide

(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide (PubChem CID 7084373) has the molecular formula C30H22ClN3O and a molecular weight of 475.98 g/mol. Its IUPAC name is (Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
PubChem CID7084373
Molecular FormulaC30H22ClN3O
Molecular Weight475.98 g/mol
Exact Mass475.15
IUPAC Name(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
SMILESCc1c(/C=C(/C#N)C(=O)Nc2ccc3ccccc3c2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C30H22ClN3O/c1-20-28(27-8-4-5-9-29(27)34(20)19-21-10-13-25(31)14-11-21)17-24(18-32)30(35)33-26-15-12-22-6-2-3-7-23(22)16-26/h2-17H,19H2,1H3,(H,33,35)/b24-17-
InChIKeyMAZWBKFHTYZEAQ-ULJHMMPZSA-N
XLogP7.35
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-naphthalen-2-ylprop-2-enamide
CID 21209389
3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1493469
(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202735
(Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 19574884
(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide
CID 957118
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 18531080
(Z)-3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 19630538
(E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide
CID 35261623
ethyl 2-[[2-cyano-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3906574
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-(1-ethyl-2-methylindol-3-yl)prop-2-enamide
CID 126385982
(E)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 1355463
(E)-2-cyano-3-[1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 6104029

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide?
The IUPAC name of (Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide (CID 7084373) is (Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide.
What is the SMILES notation for (Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide?
The canonical SMILES for (Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide is Cc1c(/C=C(/C#N)C(=O)Nc2ccc3ccccc3c2)c2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide?
The InChIKey is MAZWBKFHTYZEAQ-ULJHMMPZSA-N. The full InChI is InChI=1S/C30H22ClN3O/c1-20-28(27-8-4-5-9-29(27)34(20)19-21-10-13-25(31)14-11-21)17-24(18-32)30(35)33-26-15-12-22-6-2-3-7-23(22)16-26/h2-17H,19H2,1H3,(H,33,35)/b24-17-.
What are the key properties of (Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide?
(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide has a molecular weight of 475.98 g/mol, XLogP of 7.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide is sourced from PubChem (CID 7084373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).