(E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile

C18H12ClN3O — CID 102382486

IUPAC(E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H12ClN3O/c19-13-5-7-14(8-6-13)21-10-12(9-20)18(23)16-11-22-17-4-2-1-3-15(16)17/h1-8,10-11,21-22H/b12-10+
InChIKeyXFZRYBUNXITZSD-ZRDIBKRKSA-N
MW321.77 g/mol
LogP4.52
Rot. Bonds4

About (E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile

(E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile (PubChem CID 102382486) has the molecular formula C18H12ClN3O and a molecular weight of 321.77 g/mol. Its IUPAC name is (E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
PubChem CID102382486
Molecular FormulaC18H12ClN3O
Molecular Weight321.77 g/mol
Exact Mass321.07
IUPAC Name(E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C18H12ClN3O/c19-13-5-7-14(8-6-13)21-10-12(9-20)18(23)16-11-22-17-4-2-1-3-15(16)17/h1-8,10-11,21-22H/b12-10+
InChIKeyXFZRYBUNXITZSD-ZRDIBKRKSA-N
XLogP4.52
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 54.52
H-Bond Donors ≤ 52
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

(Z)-N-(4-chlorophenyl)-2-cyano-3-(1H-indol-3-yl)prop-2-enamide
CID 760976
(E)-2-(1H-indole-3-carbonyl)-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-2-enenitrile
CID 102382489
2-(1H-indole-3-carbonyl)-3-(4-propan-2-ylphenyl)prop-2-enenitrile
CID 3448697
(E)-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 780393
2-[(4-chlorophenyl)-(1H-indol-3-yl)methylidene]propanedinitrile
CID 154708723
N-(4-cyanophenyl)-2-(1H-indol-3-yl)-2-oxoacetamide
CID 27161298
(Z)-3-(4-chloroanilino)-2-[5-(4-chlorophenyl)-2-methylfuran-3-carbonyl]prop-2-enenitrile
CID 22302900
(E)-3-(1-benzylpyrazol-4-yl)-2-(1H-indole-3-carbonyl)prop-2-enenitrile
CID 18267675
(E)-2-cyano-N-[4-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]phenyl]-3-(1H-indol-3-yl)prop-2-enamide
CID 1181989
1H-indole-3-carbonyl chloride;hydrochloride
CID 87937583
(E)-2-(1H-indole-3-carbonyl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile
CID 35694398
(E)-N-butanoyl-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 16740259

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile (CID 102382486) is (E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile is N#C/C(=C\Nc1ccc(Cl)cc1)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of (E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
The InChIKey is XFZRYBUNXITZSD-ZRDIBKRKSA-N. The full InChI is InChI=1S/C18H12ClN3O/c19-13-5-7-14(8-6-13)21-10-12(9-20)18(23)16-11-22-17-4-2-1-3-15(16)17/h1-8,10-11,21-22H/b12-10+.
What are the key properties of (E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile?
(E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile has a molecular weight of 321.77 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloroanilino)-2-(1H-indole-3-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 102382486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).