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

C27H23N3O — CID 6531095

IUPAC(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
SMILESCc1ccc(Cn2cc(/C=C(\C#N)C(=O)NCc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C27H23N3O/c1-20-11-13-22(14-12-20)18-30-19-24(25-9-5-6-10-26(25)30)15-23(16-28)27(31)29-17-21-7-3-2-4-8-21/h2-15,19H,17-18H2,1H3,(H,29,31)/b23-15+
InChIKeyXPLYWBYFDOKTFM-HZHRSRAPSA-N
MW405.50 g/mol
LogP5.22
Rot. Bonds6

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

(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide (PubChem CID 6531095) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
PubChem CID6531095
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
SMILESCc1ccc(Cn2cc(/C=C(\C#N)C(=O)NCc3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C27H23N3O/c1-20-11-13-22(14-12-20)18-30-19-24(25-9-5-6-10-26(25)30)15-23(16-28)27(31)29-17-21-7-3-2-4-8-21/h2-15,19H,17-18H2,1H3,(H,29,31)/b23-15+
InChIKeyXPLYWBYFDOKTFM-HZHRSRAPSA-N
XLogP5.22
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.22
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

2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enamide
CID 124646319
(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
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
(E)-2-benzoyl-3-(1-benzylindol-3-yl)prop-2-enenitrile
CID 21381991
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
(Z)-2-cyano-3-[1-[(4-cyanophenyl)methyl]indol-3-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 1073628
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126386716
(Z)-2-cyano-3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646993
(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170918207

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide (CID 6531095) is (E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide is Cc1ccc(Cn2cc(/C=C(\C#N)C(=O)NCc3ccccc3)c3ccccc32)cc1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
The InChIKey is XPLYWBYFDOKTFM-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H23N3O/c1-20-11-13-22(14-12-20)18-30-19-24(25-9-5-6-10-26(25)30)15-23(16-28)27(31)29-17-21-7-3-2-4-8-21/h2-15,19H,17-18H2,1H3,(H,29,31)/b23-15+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide has a molecular weight of 405.50 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 6531095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).