(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide

C23H23N3O — CID 6270766

IUPAC(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cn(C(C)C)c3ccccc23)cc1C
InChIInChI=1S/C23H23N3O/c1-15(2)26-14-19(21-7-5-6-8-22(21)26)12-18(13-24)23(27)25-20-10-9-16(3)17(4)11-20/h5-12,14-15H,1-4H3,(H,25,27)/b18-12+
InChIKeyOEKNLZOUOCQKTI-LDADJPATSA-N
MW357.46 g/mol
LogP5.38
Rot. Bonds4

About (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide

(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide (PubChem CID 6270766) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide
PubChem CID6270766
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cn(C(C)C)c3ccccc23)cc1C
InChIInChI=1S/C23H23N3O/c1-15(2)26-14-19(21-7-5-6-8-22(21)26)12-18(13-24)23(27)25-20-10-9-16(3)17(4)11-20/h5-12,14-15H,1-4H3,(H,25,27)/b18-12+
InChIKeyOEKNLZOUOCQKTI-LDADJPATSA-N
XLogP5.38
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.38
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-[(E)-3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 11546633
2-[3-[3-(3-bromo-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 67273866
(Z)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 99905493
N-(4-chlorophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
CID 3838456
(E)-N-(3-bromophenyl)-2-cyano-3-(1-methylindol-3-yl)prop-2-enamide
CID 1366456
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305
2-cyano-N-(3-methylphenyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 797806
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126011231
methyl 2-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetate
CID 1130789
3-[[2-cyano-3-[1-[2-(4-methylanilino)-2-oxoethyl]indol-3-yl]prop-2-enoyl]amino]benzoic acid
CID 3612711
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 3362257

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide (CID 6270766) is (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2cn(C(C)C)c3ccccc23)cc1C.
What is the InChIKey of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide?
The InChIKey is OEKNLZOUOCQKTI-LDADJPATSA-N. The full InChI is InChI=1S/C23H23N3O/c1-15(2)26-14-19(21-7-5-6-8-22(21)26)12-18(13-24)23(27)25-20-10-9-16(3)17(4)11-20/h5-12,14-15H,1-4H3,(H,25,27)/b18-12+.
What are the key properties of (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide?
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide has a molecular weight of 357.46 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3,4-dimethylphenyl)-3-(1-propan-2-ylindol-3-yl)prop-2-enamide is sourced from PubChem (CID 6270766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).