1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide

C31H24FN3O2 — CID 42808887

IUPAC1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F
InChIInChI=1S/C31H24FN3O2/c32-27-14-8-7-11-23(27)21-35-28-17-16-26(33-30(36)18-15-22-9-3-1-4-10-22)19-24(28)20-29(35)31(37)34-25-12-5-2-6-13-25/h1-20H,21H2,(H,33,36)(H,34,37)/b18-15+
InChIKeyOYUBJCGOYGYCHD-OBGWFSINSA-N
MW489.55 g/mol
LogP6.73
Rot. Bonds7

About 1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide

1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide (PubChem CID 42808887) has the molecular formula C31H24FN3O2 and a molecular weight of 489.55 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide
PubChem CID42808887
Molecular FormulaC31H24FN3O2
Molecular Weight489.55 g/mol
Exact Mass489.19
IUPAC Name1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F
InChIInChI=1S/C31H24FN3O2/c32-27-14-8-7-11-23(27)21-35-28-17-16-26(33-30(36)18-15-22-9-3-1-4-10-22)19-24(28)20-29(35)31(37)34-25-12-5-2-6-13-25/h1-20H,21H2,(H,33,36)(H,34,37)/b18-15+
InChIKeyOYUBJCGOYGYCHD-OBGWFSINSA-N
XLogP6.73
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3,3-dimethylbutanoylamino)-1-[(2-fluorophenyl)methyl]-N-pyridin-4-ylindole-2-carboxamide
CID 23573402
1-[(4-tert-butylphenyl)methyl]-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide
CID 83272478
5-(furan-2-carbonylamino)-1-[(3-methylphenyl)methyl]-N-phenylindole-2-carboxamide
CID 91635435
N-(4-aminophenyl)-5-(3,3-dimethylbutanoylamino)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxamide
CID 23573441
(E)-N-[4-[(2-fluorophenyl)methylsulfamoyl]phenyl]-3-pyridin-4-ylprop-2-enamide
CID 171778479
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
N-(3-chloro-4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 26166587
(Z)-N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970291
(E)-3-phenyl-N-[4-[(2-phenylacetyl)amino]phenyl]prop-2-enamide
CID 17102397
N-[6-(azetidin-1-yl)-3-pyridinyl]-1-[(2-fluorophenyl)methyl]pyrrolo[2,3-c]pyridine-2-carboxamide
CID 66907802
(E)-N-[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18901911
2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]acetic acid
CID 12818891

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide (CID 42808887) is 1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide is O=C(/C=C/c1ccccc1)Nc1ccc2c(c1)cc(C(=O)Nc1ccccc1)n2Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide?
The InChIKey is OYUBJCGOYGYCHD-OBGWFSINSA-N. The full InChI is InChI=1S/C31H24FN3O2/c32-27-14-8-7-11-23(27)21-35-28-17-16-26(33-30(36)18-15-22-9-3-1-4-10-22)19-24(28)20-29(35)31(37)34-25-12-5-2-6-13-25/h1-20H,21H2,(H,33,36)(H,34,37)/b18-15+.
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide?
1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-phenyl-5-[[(E)-3-phenylprop-2-enoyl]amino]indole-2-carboxamide is sourced from PubChem (CID 42808887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).