3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid

C32H26FN3O3 — CID 123440160

IUPAC3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid
SMILES[H]/N=C(\C)C(C(C)=O)c1ccc2c(-c3ccc(C(=O)O)cc3F)cn(C(c3ccccc3)c3ccccn3)c2c1
InChIInChI=1S/C32H26FN3O3/c1-19(34)30(20(2)37)22-11-14-25-26(24-13-12-23(32(38)39)16-27(24)33)18-36(29(25)17-22)31(21-8-4-3-5-9-21)28-10-6-7-15-35-28/h3-18,30-31,34H,1-2H3,(H,38,39)/b34-19+
InChIKeyWMXQJOAFLHNSFK-ALQBTCKLSA-N
MW519.58 g/mol
LogP6.89
Rot. Bonds8

About 3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid

3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid (PubChem CID 123440160) has the molecular formula C32H26FN3O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid
PubChem CID123440160
Molecular FormulaC32H26FN3O3
Molecular Weight519.58 g/mol
Exact Mass519.20
IUPAC Name3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid
SMILES[H]/N=C(\C)C(C(C)=O)c1ccc2c(-c3ccc(C(=O)O)cc3F)cn(C(c3ccccc3)c3ccccn3)c2c1
InChIInChI=1S/C32H26FN3O3/c1-19(34)30(20(2)37)22-11-14-25-26(24-13-12-23(32(38)39)16-27(24)33)18-36(29(25)17-22)31(21-8-4-3-5-9-21)28-10-6-7-15-35-28/h3-18,30-31,34H,1-2H3,(H,38,39)/b34-19+
InChIKeyWMXQJOAFLHNSFK-ALQBTCKLSA-N
XLogP6.89
TPSA96.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]-2-methylbenzoic acid
CID 123306817
4-[benzimidazol-1-yl(pyridin-2-yl)methyl]benzoic acid
CID 91555772
methyl 5-[6-(2-imino-4-oxopentan-3-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]thiophene-2-carboxylate
CID 123424399
2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid
CID 118059606
2-[3-[6-[(Z)-2-amino-4-oxopent-2-en-3-yl]-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]phenyl]acetic acid
CID 118069587
3-(2-fluorophenyl)-1-methylindole-6-carboxylic acid
CID 170838792
4-[3-(2-methoxypyrimidin-5-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-6-yl]-3,5-dimethyl-1,2-oxazole
CID 118059434
4-[methylamino(pyridin-2-yl)methyl]benzoic acid
CID 116953941
4-[(1-benzhydryl-6-chloroindol-3-yl)methyl]-3-hydroxybenzoic acid
CID 18373346
4-(3-chloro-2-pyridinyl)-3-fluorobenzoic acid
CID 69201249
3-(2,4-dichlorophenyl)-1-methylindole-6-carboxylic acid
CID 170838813
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid
CID 159533614

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid (CID 123440160) is 3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid is [H]/N=C(\C)C(C(C)=O)c1ccc2c(-c3ccc(C(=O)O)cc3F)cn(C(c3ccccc3)c3ccccn3)c2c1.
What is the InChIKey of 3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid?
The InChIKey is WMXQJOAFLHNSFK-ALQBTCKLSA-N. The full InChI is InChI=1S/C32H26FN3O3/c1-19(34)30(20(2)37)22-11-14-25-26(24-13-12-23(32(38)39)16-27(24)33)18-36(29(25)17-22)31(21-8-4-3-5-9-21)28-10-6-7-15-35-28/h3-18,30-31,34H,1-2H3,(H,38,39)/b34-19+.
What are the key properties of 3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid?
3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid has a molecular weight of 519.58 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[6-(2-imino-4-oxopentan-3-yl)-1-[phenyl(pyridin-2-yl)methyl]indol-3-yl]benzoic acid is sourced from PubChem (CID 123440160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).