(2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide

C24H36N4O4S — CID 92710579

About (2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide

(2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide (PubChem CID 92710579) has the molecular formula C24H36N4O4S and a molecular weight of 476.64 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
• PubChem CID: 92710579
• Molecular Formula: C24H36N4O4S
• Molecular Weight: 476.64 g/mol
• Exact Mass: 476.25
• IUPAC Name: (2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
• SMILES: CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)NCCN1CCCCCC1
• InChI: InChI=1S/C24H36N4O4S/c1-19(29)28-22-10-9-21(33(31,32)27-14-7-4-8-15-27)17-20(22)18-23(28)24(30)25-11-16-26-12-5-2-3-6-13-26/h9-10,17,23H,2-8,11-16,18H2,1H3,(H,25,30)/t23-/m0/s1
• InChIKey: SJJYPHVRWYZBNW-QHCPKHFHSA-N
• XLogP: 2.13
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.64
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?

The IUPAC name of (2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide (CID 92710579) is (2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide.

What is the SMILES notation for (2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?

The canonical SMILES for (2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide is CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)NCCN1CCCCCC1.

What is the InChIKey of (2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?

The InChIKey is SJJYPHVRWYZBNW-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H36N4O4S/c1-19(29)28-22-10-9-21(33(31,32)27-14-7-4-8-15-27)17-20(22)18-23(28)24(30)25-11-16-26-12-5-2-3-6-13-26/h9-10,17,23H,2-8,11-16,18H2,1H3,(H,25,30)/t23-/m0/s1.

What are the key properties of (2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide?

(2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide has a molecular weight of 476.64 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 92710579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).