(Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide

C27H22ClN3O2 — CID 19574884

IUPAC(Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C\c2c(C)n(Cc3ccccc3Cl)c3ccccc23)c1
InChIInChI=1S/C27H22ClN3O2/c1-18-24(14-20(16-29)27(32)30-21-9-7-10-22(15-21)33-2)23-11-4-6-13-26(23)31(18)17-19-8-3-5-12-25(19)28/h3-15H,17H2,1-2H3,(H,30,32)/b20-14-
InChIKeyOYWVAEMHSQPZRF-ZHZULCJRSA-N
MW455.95 g/mol
LogP6.21
Rot. Bonds6

About (Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide

(Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide (PubChem CID 19574884) has the molecular formula C27H22ClN3O2 and a molecular weight of 455.95 g/mol. Its IUPAC name is (Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
PubChem CID19574884
Molecular FormulaC27H22ClN3O2
Molecular Weight455.95 g/mol
Exact Mass455.14
IUPAC Name(Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C\c2c(C)n(Cc3ccccc3Cl)c3ccccc23)c1
InChIInChI=1S/C27H22ClN3O2/c1-18-24(14-20(16-29)27(32)30-21-9-7-10-22(15-21)33-2)23-11-4-6-13-26(23)31(18)17-19-8-3-5-12-25(19)28/h3-15H,17H2,1-2H3,(H,30,32)/b20-14-
InChIKeyOYWVAEMHSQPZRF-ZHZULCJRSA-N
XLogP6.21
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 99890209
(Z)-3-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
CID 7084373
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 18531080
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
3-(1-benzyl-2-methylindol-3-yl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1493469
(Z)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
(Z)-2-cyano-3-(2-methyl-1-prop-2-enylindol-3-yl)-N-phenylprop-2-enamide
CID 957118
(E)-2-cyano-N-cyclohexyl-3-[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enamide
CID 35261623
(E)-2-cyano-3-[5-(2,6-dichlorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18863317
(Z)-2-(4-chlorophenyl)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]prop-2-enenitrile
CID 126362348
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 18283096
(Z)-2-cyano-3-(1,2-dimethylindol-3-yl)-N-naphthalen-2-ylprop-2-enamide
CID 21209389

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide (CID 19574884) is (Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide is COc1cccc(NC(=O)/C(C#N)=C\c2c(C)n(Cc3ccccc3Cl)c3ccccc23)c1.
What is the InChIKey of (Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
The InChIKey is OYWVAEMHSQPZRF-ZHZULCJRSA-N. The full InChI is InChI=1S/C27H22ClN3O2/c1-18-24(14-20(16-29)27(32)30-21-9-7-10-22(15-21)33-2)23-11-4-6-13-26(23)31(18)17-19-8-3-5-12-25(19)28/h3-15H,17H2,1-2H3,(H,30,32)/b20-14-.
What are the key properties of (Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide?
(Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 455.95 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]-2-cyano-N-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19574884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).