2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid

C29H34ClN5O6S — CID 71086309

About 2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid

2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid (PubChem CID 71086309) has the molecular formula C29H34ClN5O6S and a molecular weight of 616.14 g/mol. Its IUPAC name is 2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid
• PubChem CID: 71086309
• Molecular Formula: C29H34ClN5O6S
• Molecular Weight: 616.14 g/mol
• Exact Mass: 615.19
• IUPAC Name: 2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid
• SMILES: CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4)cc2C(=O)O)c(C)c1Cl
• InChI: InChI=1S/C29H34ClN5O6S/c1-4-6-14-34(15-7-5-2)28(37)26-25(30)18(3)35(32-26)24-11-8-20(17-22(24)29(38)39)27(36)33-42(40,41)21-9-10-23-19(16-21)12-13-31-23/h8-11,16-17,31H,4-7,12-15H2,1-3H3,(H,33,36)(H,38,39)
• InChIKey: VFIKJXAAOLXNNF-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 150.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.14
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid?

The IUPAC name of 2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid (CID 71086309) is 2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid.

What is the SMILES notation for 2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid?

The canonical SMILES for 2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid is CCCCN(CCCC)C(=O)c1nn(-c2ccc(C(=O)NS(=O)(=O)c3ccc4c(c3)CCN4)cc2C(=O)O)c(C)c1Cl.

What is the InChIKey of 2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid?

The InChIKey is VFIKJXAAOLXNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O6S/c1-4-6-14-34(15-7-5-2)28(37)26-25(30)18(3)35(32-26)24-11-8-20(17-22(24)29(38)39)27(36)33-42(40,41)21-9-10-23-19(16-21)12-13-31-23/h8-11,16-17,31H,4-7,12-15H2,1-3H3,(H,33,36)(H,38,39).

What are the key properties of 2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid?

2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid has a molecular weight of 616.14 g/mol, XLogP of 4.66, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(2,3-dihydro-1H-indol-5-ylsulfonylcarbamoyl)benzoic acid is sourced from PubChem (CID 71086309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).