1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid

C23H23F4N3O4S — CID 66730826

About 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid

1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid (PubChem CID 66730826) has the molecular formula C23H23F4N3O4S and a molecular weight of 513.51 g/mol. Its IUPAC name is 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
• PubChem CID: 66730826
• Molecular Formula: C23H23F4N3O4S
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.13
• IUPAC Name: 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid
• SMILES: Cc1cc2c(cc1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCCC1
• InChI: InChI=1S/C23H23F4N3O4S/c1-12-9-19-16(10-17(12)24)20(22(31)32)21(30(19)14-5-3-4-6-14)18-8-7-15(11-28-18)35(33,34)29-13(2)23(25,26)27/h7-11,13-14,29H,3-6H2,1-2H3,(H,31,32)/t13-/m0/s1
• InChIKey: GKPCIIDJAQBHLJ-ZDUSSCGKSA-N
• XLogP: 5.19
• TPSA: 101.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.51
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?

The IUPAC name of 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid (CID 66730826) is 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid.

What is the SMILES notation for 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?

The canonical SMILES for 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid is Cc1cc2c(cc1F)c(C(=O)O)c(-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)cn1)n2C1CCCC1.

What is the InChIKey of 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?

The InChIKey is GKPCIIDJAQBHLJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H23F4N3O4S/c1-12-9-19-16(10-17(12)24)20(22(31)32)21(30(19)14-5-3-4-6-14)18-8-7-15(11-28-18)35(33,34)29-13(2)23(25,26)27/h7-11,13-14,29H,3-6H2,1-2H3,(H,31,32)/t13-/m0/s1.

What are the key properties of 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid?

1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid has a molecular weight of 513.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-5-fluoro-6-methyl-2-[5-[[(2S)-1,1,1-trifluoropropan-2-yl]sulfamoyl]-2-pyridinyl]indole-3-carboxylic acid is sourced from PubChem (CID 66730826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).