(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide

C27H23N3O — CID 6126968

IUPAC(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C27H23N3O/c1-2-20-12-14-24(15-13-20)29-27(31)22(17-28)16-23-19-30(18-21-8-4-3-5-9-21)26-11-7-6-10-25(23)26/h3-16,19H,2,18H2,1H3,(H,29,31)/b22-16+
InChIKeyUUFHEJLJIIATGW-CJLVFECKSA-N
MW405.50 g/mol
LogP5.80
Rot. Bonds6

About (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide

(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide (PubChem CID 6126968) has the molecular formula C27H23N3O and a molecular weight of 405.50 g/mol. Its IUPAC name is (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
PubChem CID6126968
Molecular FormulaC27H23N3O
Molecular Weight405.50 g/mol
Exact Mass405.18
IUPAC Name(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C27H23N3O/c1-2-20-12-14-24(15-13-20)29-27(31)22(17-28)16-23-19-30(18-21-8-4-3-5-9-21)26-11-7-6-10-25(23)26/h3-16,19H,2,18H2,1H3,(H,29,31)/b22-16+
InChIKeyUUFHEJLJIIATGW-CJLVFECKSA-N
XLogP5.80
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 ≤ 55.80
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

(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138666
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 1181744
methyl 5-[[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]methyl]furan-2-carboxylate
CID 126398465
methyl 3-[[3-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]indol-1-yl]methyl]benzoate
CID 3944547
3-[[(Z)-3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2379378
ethyl 2-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 1181981
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
(Z)-2-cyano-3-[1-[(2-cyanophenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 92902071
3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3138644

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide (CID 6126968) is (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide is CCc1ccc(NC(=O)/C(C#N)=C/c2cn(Cc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The InChIKey is UUFHEJLJIIATGW-CJLVFECKSA-N. The full InChI is InChI=1S/C27H23N3O/c1-2-20-12-14-24(15-13-20)29-27(31)22(17-28)16-23-19-30(18-21-8-4-3-5-9-21)26-11-7-6-10-25(23)26/h3-16,19H,2,18H2,1H3,(H,29,31)/b22-16+.
What are the key properties of (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide has a molecular weight of 405.50 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 6126968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).