4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid

C26H27Cl2N3O6S — CID 158036366

About 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid

4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid (PubChem CID 158036366) has the molecular formula C26H27Cl2N3O6S and a molecular weight of 580.49 g/mol. Its IUPAC name is 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid
• PubChem CID: 158036366
• Molecular Formula: C26H27Cl2N3O6S
• Molecular Weight: 580.49 g/mol
• Exact Mass: 579.10
• IUPAC Name: 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid
• SMILES: CCC(=O)CS(=O)(=O)N1CCCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)(c2ccc(C(=O)O)cc2)C1
• InChI: InChI=1S/C26H27Cl2N3O6S/c1-3-18(32)14-38(36,37)31-12-4-11-26(15-31,17-7-5-16(6-8-17)25(34)35)29-24(33)22-13-19-21(30(22)2)10-9-20(27)23(19)28/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,29,33)(H,34,35)
• InChIKey: FHUHUIBFMREUFU-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 125.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.49
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid?

The IUPAC name of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid (CID 158036366) is 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid.

What is the SMILES notation for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid?

The canonical SMILES for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid is CCC(=O)CS(=O)(=O)N1CCCC(NC(=O)c2cc3c(Cl)c(Cl)ccc3n2C)(c2ccc(C(=O)O)cc2)C1.

What is the InChIKey of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid?

The InChIKey is FHUHUIBFMREUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O6S/c1-3-18(32)14-38(36,37)31-12-4-11-26(15-31,17-7-5-16(6-8-17)25(34)35)29-24(33)22-13-19-21(30(22)2)10-9-20(27)23(19)28/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H,29,33)(H,34,35).

What are the key properties of 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid?

4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid has a molecular weight of 580.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(4,5-dichloro-1-methylindole-2-carbonyl)amino]-1-(2-oxobutylsulfonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 158036366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).