4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid

C23H19Cl2N3O4S — CID 56952980

About 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid

4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid (PubChem CID 56952980) has the molecular formula C23H19Cl2N3O4S and a molecular weight of 504.40 g/mol. Its IUPAC name is 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid
• PubChem CID: 56952980
• Molecular Formula: C23H19Cl2N3O4S
• Molecular Weight: 504.40 g/mol
• Exact Mass: 503.05
• IUPAC Name: 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1S(=O)(=O)N(Cc1ccc2c(ccn2C)c1)c1ncc(Cl)cc1Cl
• InChI: InChI=1S/C23H19Cl2N3O4S/c1-14-9-17(23(29)30)4-6-21(14)33(31,32)28(22-19(25)11-18(24)12-26-22)13-15-3-5-20-16(10-15)7-8-27(20)2/h3-12H,13H2,1-2H3,(H,29,30)
• InChIKey: AGTPTSICRBQMFB-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.40
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid?

The IUPAC name of 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid (CID 56952980) is 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid?

The canonical SMILES for 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1S(=O)(=O)N(Cc1ccc2c(ccn2C)c1)c1ncc(Cl)cc1Cl.

What is the InChIKey of 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid?

The InChIKey is AGTPTSICRBQMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O4S/c1-14-9-17(23(29)30)4-6-21(14)33(31,32)28(22-19(25)11-18(24)12-26-22)13-15-3-5-20-16(10-15)7-8-27(20)2/h3-12H,13H2,1-2H3,(H,29,30).

What are the key properties of 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid?

4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid has a molecular weight of 504.40 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3,5-dichloro-2-pyridinyl)-[(1-methylindol-5-yl)methyl]sulfamoyl]-3-methylbenzoic acid is sourced from PubChem (CID 56952980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).