1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid

C24H19F2N3O4 — CID 58240851

About 1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid

1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid (PubChem CID 58240851) has the molecular formula C24H19F2N3O4 and a molecular weight of 451.43 g/mol. Its IUPAC name is 1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
• PubChem CID: 58240851
• Molecular Formula: C24H19F2N3O4
• Molecular Weight: 451.43 g/mol
• Exact Mass: 451.13
• IUPAC Name: 1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
• SMILES: Cc1cc2c(C3=CC=CCC3=O)c(C(=O)O)n(Cc3cc(C(N)=O)c(N)cc3F)c2cc1F
• InChI: InChI=1S/C24H19F2N3O4/c1-11-6-15-19(9-16(11)25)29(10-12-7-14(23(28)31)18(27)8-17(12)26)22(24(32)33)21(15)13-4-2-3-5-20(13)30/h2-4,6-9H,5,10,27H2,1H3,(H2,28,31)(H,32,33)
• InChIKey: CAMZIGYCBSALBI-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 128.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.43
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?

The IUPAC name of 1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid (CID 58240851) is 1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid is Cc1cc2c(C3=CC=CCC3=O)c(C(=O)O)n(Cc3cc(C(N)=O)c(N)cc3F)c2cc1F.

What is the InChIKey of 1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?

The InChIKey is CAMZIGYCBSALBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N3O4/c1-11-6-15-19(9-16(11)25)29(10-12-7-14(23(28)31)18(27)8-17(12)26)22(24(32)33)21(15)13-4-2-3-5-20(13)30/h2-4,6-9H,5,10,27H2,1H3,(H2,28,31)(H,32,33).

What are the key properties of 1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid?

1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid has a molecular weight of 451.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-amino-5-carbamoyl-2-fluorophenyl)methyl]-6-fluoro-5-methyl-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58240851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).