(Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide

C25H17ClFN3O — CID 15991156

IUPAC(Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
SMILESN#C/C(=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H17ClFN3O/c26-20-4-3-5-22(13-20)29-25(31)18(14-28)12-19-16-30(24-7-2-1-6-23(19)24)15-17-8-10-21(27)11-9-17/h1-13,16H,15H2,(H,29,31)/b18-12-
InChIKeyJKCXKKQMJDQELM-PDGQHHTCSA-N
MW429.88 g/mol
LogP6.03
Rot. Bonds5

About (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide

(Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide (PubChem CID 15991156) has the molecular formula C25H17ClFN3O and a molecular weight of 429.88 g/mol. Its IUPAC name is (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
PubChem CID15991156
Molecular FormulaC25H17ClFN3O
Molecular Weight429.88 g/mol
Exact Mass429.10
IUPAC Name(Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
SMILESN#C/C(=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C25H17ClFN3O/c26-20-4-3-5-22(13-20)29-25(31)18(14-28)12-19-16-30(24-7-2-1-6-23(19)24)15-17-8-10-21(27)11-9-17/h1-13,16H,15H2,(H,29,31)/b18-12-
InChIKeyJKCXKKQMJDQELM-PDGQHHTCSA-N
XLogP6.03
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.88
LogP ≤ 56.03
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

(3-chloro-4-fluorophenyl)-[4-[[3-(5-fluoro-1H-indol-3-yl)propylamino]methyl]piperidin-1-yl]methanone
CID 168298375
N-(4-chlorobenzyl)-3-(1-methyl-1H-indol-3-yl)propanamide
CID 16019089
N-(3-chlorobenzyl)-3-(1-methyl-1H-indol-3-yl)propanamide
CID 20899770
(2Z)-N-(3-Chlorophenyl)-2-cyano-3-{1-[(3-methylphenyl)methyl]-1H-indol-3-YL}prop-2-enamide
CID 15991157
(2Z)-N-(3-Chlorophenyl)-2-cyano-3-{1-[(4-methylphenyl)methyl]-1H-indol-3-YL}prop-2-enamide
CID 15991165
(E)-4-Dimethylamino-but-2-enoic acid [4-(3-chloro-4-fluoro-phenylamino)-3-cyano-quinolin-6-yl]-amide
CID 9954075
3-(2-{4-[6-Chloro-1-(4-fluoro-phenyl)-1H-indol-3-yl]-piperidin-1-yl}-ethyl)-1,1-dimethyl-urea
CID 10321160
Dynole 34-2
CID 44157463
N-[2-(5-Chloro-1H-indol-3-yl)ethyl]-3'-cyanobiphenyl-4-carboxamide
CID 57379031
N-[2-(5-Chloro-1H-indol-3-yl)ethyl]-4'-cyanobiphenyl-2-carboxamide
CID 67973277
N-(2-(5-chloro-1H-indol-3-yl)ethyl)-2'-cyanobiphenyl-3-carboxamide
CID 67973354
N-(2-(5-Chloro-1H-indol-3-yl)ethyl)-4-(3-cyanobenzyl)benzamide
CID 67974721

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide (CID 15991156) is (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide is N#C/C(=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide?
The InChIKey is JKCXKKQMJDQELM-PDGQHHTCSA-N. The full InChI is InChI=1S/C25H17ClFN3O/c26-20-4-3-5-22(13-20)29-25(31)18(14-28)12-19-16-30(24-7-2-1-6-23(19)24)15-17-8-10-21(27)11-9-17/h1-13,16H,15H2,(H,29,31)/b18-12-.
What are the key properties of (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide?
(Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide has a molecular weight of 429.88 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chlorophenyl)-2-cyano-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide is sourced from PubChem (CID 15991156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).