(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide

C27H23N3O2 — CID 15991170

IUPAC(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)c1
InChIInChI=1S/C27H23N3O2/c1-19-10-12-20(13-11-19)17-30-18-22(25-8-3-4-9-26(25)30)14-21(16-28)27(31)29-23-6-5-7-24(15-23)32-2/h3-15,18H,17H2,1-2H3,(H,29,31)/b21-14-
InChIKeyDPNOOQNHFZRPGX-STZFKDTASA-N
MW421.50 g/mol
LogP5.55
Rot. Bonds6

About (Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide

(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide (PubChem CID 15991170) has the molecular formula C27H23N3O2 and a molecular weight of 421.50 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
PubChem CID15991170
Molecular FormulaC27H23N3O2
Molecular Weight421.50 g/mol
Exact Mass421.18
IUPAC Name(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)c1
InChIInChI=1S/C27H23N3O2/c1-19-10-12-20(13-11-19)17-30-18-22(25-8-3-4-9-26(25)30)14-21(16-28)27(31)29-23-6-5-7-24(15-23)32-2/h3-15,18H,17H2,1-2H3,(H,29,31)/b21-14-
InChIKeyDPNOOQNHFZRPGX-STZFKDTASA-N
XLogP5.55
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.55
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-[1-(cyanomethyl)indol-3-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 21216119
2-cyano-N-(3-ethoxyphenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 3769070
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
CID 3944547
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910780
(Z)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126238163
2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
CID 3385312
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide (CID 15991170) is (Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide is COc1cccc(NC(=O)/C(C#N)=C\c2cn(Cc3ccc(C)cc3)c3ccccc23)c1.
What is the InChIKey of (Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The InChIKey is DPNOOQNHFZRPGX-STZFKDTASA-N. The full InChI is InChI=1S/C27H23N3O2/c1-19-10-12-20(13-11-19)17-30-18-22(25-8-3-4-9-26(25)30)14-21(16-28)27(31)29-23-6-5-7-24(15-23)32-2/h3-15,18H,17H2,1-2H3,(H,29,31)/b21-14-.
What are the key properties of (Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 15991170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).