(Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one

C24H19ClN2O — CID 6446543

IUPAC(Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one
SMILESC/C(=C/C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O/c1-16(26-19-13-11-18(25)12-14-19)15-22(28)23-20-9-5-6-10-21(20)27-24(23)17-7-3-2-4-8-17/h2-15,26-27H,1H3/b16-15-
InChIKeyODVICWBEUAELAX-NXVVXOECSA-N
MW386.88 g/mol
LogP6.69
Rot. Bonds5

About (Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one

(Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one (PubChem CID 6446543) has the molecular formula C24H19ClN2O and a molecular weight of 386.88 g/mol. Its IUPAC name is (Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one
PubChem CID6446543
Molecular FormulaC24H19ClN2O
Molecular Weight386.88 g/mol
Exact Mass386.12
IUPAC Name(Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one
SMILESC/C(=C/C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H19ClN2O/c1-16(26-19-13-11-18(25)12-14-19)15-22(28)23-20-9-5-6-10-21(20)27-24(23)17-7-3-2-4-8-17/h2-15,26-27H,1H3/b16-15-
InChIKeyODVICWBEUAELAX-NXVVXOECSA-N
XLogP6.69
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006
2-chloro-1-(2-phenyl-1H-indol-3-yl)propan-1-one
CID 43140038
2-N-[(E)-(4-chlorophenyl)methylideneamino]-3-N-phenyl-1H-indole-2,3-dicarboxamide
CID 10136695
ethyl (E)-3-(2-phenyl-1H-indol-3-yl)but-2-enoate
CID 135019342
dimethyl (Z)-2-(5-chloro-2-phenyl-1H-indol-3-yl)but-2-enedioate
CID 102366287
N-(4-methylphenyl)-N'-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]oxamide
CID 135785163
N-(4-chlorophenyl)-2-[methyl-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]amino]acetamide
CID 9167362
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749
3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409122
(E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide
CID 6346285
(E)-3-anilinobut-2-enoic acid
CID 89350388
(E)-1-[2-(3-chloro-4-fluorophenyl)-1H-indol-3-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 25023288

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one?
The IUPAC name of (Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one (CID 6446543) is (Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one?
The canonical SMILES for (Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one is C/C(=C/C(=O)c1c(-c2ccccc2)[nH]c2ccccc12)Nc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one?
The InChIKey is ODVICWBEUAELAX-NXVVXOECSA-N. The full InChI is InChI=1S/C24H19ClN2O/c1-16(26-19-13-11-18(25)12-14-19)15-22(28)23-20-9-5-6-10-21(20)27-24(23)17-7-3-2-4-8-17/h2-15,26-27H,1H3/b16-15-.
What are the key properties of (Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one?
(Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one has a molecular weight of 386.88 g/mol, XLogP of 6.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloroanilino)-1-(2-phenyl-1H-indol-3-yl)but-2-en-1-one is sourced from PubChem (CID 6446543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).