1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide

C28H21F2N5O3 — CID 59362668

IUPAC1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide
SMILESO=C1Nc2cc(/C=C/CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)ccc2/C1=C/c1ncc[nH]1
InChIInChI=1S/C28H21F2N5O3/c29-22-8-6-18(13-23(22)30)16-35-12-2-4-20(28(35)38)26(36)33-9-1-3-17-5-7-19-21(15-25-31-10-11-32-25)27(37)34-24(19)14-17/h1-8,10-15H,9,16H2,(H,31,32)(H,33,36)(H,34,37)/b3-1+,21-15-
InChIKeyJAFUDKKJKCLDNY-RXRWADPLSA-N
MW513.50 g/mol
LogP3.83
Rot. Bonds7

About 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide (PubChem CID 59362668) has the molecular formula C28H21F2N5O3 and a molecular weight of 513.50 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide
PubChem CID59362668
Molecular FormulaC28H21F2N5O3
Molecular Weight513.50 g/mol
Exact Mass513.16
IUPAC Name1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide
SMILESO=C1Nc2cc(/C=C/CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)ccc2/C1=C/c1ncc[nH]1
InChIInChI=1S/C28H21F2N5O3/c29-22-8-6-18(13-23(22)30)16-35-12-2-4-20(28(35)38)26(36)33-9-1-3-17-5-7-19-21(15-25-31-10-11-32-25)27(37)34-24(19)14-17/h1-8,10-15H,9,16H2,(H,31,32)(H,33,36)(H,34,37)/b3-1+,21-15-
InChIKeyJAFUDKKJKCLDNY-RXRWADPLSA-N
XLogP3.83
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.50
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide (CID 59362668) is 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide is O=C1Nc2cc(/C=C/CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)ccc2/C1=C/c1ncc[nH]1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide?
The InChIKey is JAFUDKKJKCLDNY-RXRWADPLSA-N. The full InChI is InChI=1S/C28H21F2N5O3/c29-22-8-6-18(13-23(22)30)16-35-12-2-4-20(28(35)38)26(36)33-9-1-3-17-5-7-19-21(15-25-31-10-11-32-25)27(37)34-24(19)14-17/h1-8,10-15H,9,16H2,(H,31,32)(H,33,36)(H,34,37)/b3-1+,21-15-.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide?
1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide has a molecular weight of 513.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-N-[(E)-3-[(3Z)-3-(1H-imidazol-2-ylmethylidene)-2-oxo-1H-indol-6-yl]prop-2-enyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 59362668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).