4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid

C27H26FN3O4S — CID 155734580

IUPAC4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)cc1)c(C(C)(C)CS(C)(=O)=O)n2-c1ccc(F)cc1
InChIInChI=1S/C27H26FN3O4S/c1-27(2,15-36(3,34)35)25-24(16-4-6-17(7-5-16)26(32)33)21-13-22(30)18(14-29)12-23(21)31(25)20-10-8-19(28)9-11-20/h4-14,29H,15,30H2,1-3H3,(H,32,33)/b29-14+
InChIKeyUPYSPKAQKJRSNQ-IPPBACCNSA-N
MW507.59 g/mol
LogP5.04
Rot. Bonds7

About 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid

4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid (PubChem CID 155734580) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
PubChem CID155734580
Molecular FormulaC27H26FN3O4S
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC Name4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)cc1)c(C(C)(C)CS(C)(=O)=O)n2-c1ccc(F)cc1
InChIInChI=1S/C27H26FN3O4S/c1-27(2,15-36(3,34)35)25-24(16-4-6-17(7-5-16)26(32)33)21-13-22(30)18(14-29)12-23(21)31(25)20-10-8-19(28)9-11-20/h4-14,29H,15,30H2,1-3H3,(H,32,33)/b29-14+
InChIKeyUPYSPKAQKJRSNQ-IPPBACCNSA-N
XLogP5.04
TPSA126.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid
CID 155734892
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734841
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 155734786
2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid
CID 155734744
4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734653
2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid
CID 155734761
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane
CID 155734765
3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid
CID 155734388
3-[5-amino-3-(6-dimethylphosphanyl-4-methyl-3-pyridinyl)-1-(4-fluorophenyl)-6-methanimidoylindol-2-yl]-3-methylbutanenitrile
CID 155734424
4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane
CID 155734836
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
CID 155734444
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid
CID 178012169

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid?
The IUPAC name of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid (CID 155734580) is 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid is [H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)cc1)c(C(C)(C)CS(C)(=O)=O)n2-c1ccc(F)cc1.
What is the InChIKey of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid?
The InChIKey is UPYSPKAQKJRSNQ-IPPBACCNSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-27(2,15-36(3,34)35)25-24(16-4-6-17(7-5-16)26(32)33)21-13-22(30)18(14-29)12-23(21)31(25)20-10-8-19(28)9-11-20/h4-14,29H,15,30H2,1-3H3,(H,32,33)/b29-14+.
What are the key properties of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid?
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid has a molecular weight of 507.59 g/mol, XLogP of 5.04, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid is sourced from PubChem (CID 155734580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).