6-fluoro-5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid

C24H19FN4O3 — CID 58241021

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

6-fluoro-5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid (PubChem CID 58241021) has the molecular formula C24H19FN4O3 and a molecular weight of 430.44 g/mol. Its IUPAC name is 6-fluoro-5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-fluoro-5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
• PubChem CID: 58241021
• Molecular Formula: C24H19FN4O3
• Molecular Weight: 430.44 g/mol
• Exact Mass: 430.14
• IUPAC Name: 6-fluoro-5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid
• SMILES: Cc1cc2c(C3=CC=CCC3=O)c(C(=O)O)n(Cc3ccc4c(c3)nnn4C)c2cc1F
• InChI: InChI=1S/C24H19FN4O3/c1-13-9-16-20(11-17(13)25)29(12-14-7-8-19-18(10-14)26-27-28(19)2)23(24(31)32)22(16)15-5-3-4-6-21(15)30/h3-5,7-11H,6,12H2,1-2H3,(H,31,32)
• InChIKey: XNYHWZROUPHAPE-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 90.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.44
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid (CID 58241021) is 6-fluoro-5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid.

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

The canonical SMILES for 6-fluoro-5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid is Cc1cc2c(C3=CC=CCC3=O)c(C(=O)O)n(Cc3ccc4c(c3)nnn4C)c2cc1F.

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

The InChIKey is XNYHWZROUPHAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O3/c1-13-9-16-20(11-17(13)25)29(12-14-7-8-19-18(10-14)26-27-28(19)2)23(24(31)32)22(16)15-5-3-4-6-21(15)30/h3-5,7-11H,6,12H2,1-2H3,(H,31,32).

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

6-fluoro-5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid has a molecular weight of 430.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-methyl-1-[(1-methylbenzotriazol-5-yl)methyl]-3-(6-oxocyclohexa-1,3-dien-1-yl)indole-2-carboxylic acid is sourced from PubChem (CID 58241021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).