N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide

C37H40N4O3S — CID 58622329

About N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide

N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide (PubChem CID 58622329) has the molecular formula C37H40N4O3S and a molecular weight of 620.82 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide
• PubChem CID: 58622329
• Molecular Formula: C37H40N4O3S
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.28
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)NC4CCN(Cc5ccccc5)CC4)c(-c4ccccc4)c3c2)cc1
• InChI: InChI=1S/C37H40N4O3S/c1-37(2,3)28-14-17-31(18-15-28)45(43,44)40-30-16-19-33-32(24-30)34(27-12-8-5-9-13-27)35(39-33)36(42)38-29-20-22-41(23-21-29)25-26-10-6-4-7-11-26/h4-19,24,29,39-40H,20-23,25H2,1-3H3,(H,38,42)
• InChIKey: SFZZCGIYQONAPD-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide (CID 58622329) is N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3[nH]c(C(=O)NC4CCN(Cc5ccccc5)CC4)c(-c4ccccc4)c3c2)cc1.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide?

The InChIKey is SFZZCGIYQONAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O3S/c1-37(2,3)28-14-17-31(18-15-28)45(43,44)40-30-16-19-33-32(24-30)34(27-12-8-5-9-13-27)35(39-33)36(42)38-29-20-22-41(23-21-29)25-26-10-6-4-7-11-26/h4-19,24,29,39-40H,20-23,25H2,1-3H3,(H,38,42).

What are the key properties of N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide?

N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide has a molecular weight of 620.82 g/mol, XLogP of 7.33, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxamide is sourced from PubChem (CID 58622329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).