6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide

C22H29ClN4O4S — CID 127047587

About 6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide

6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide (PubChem CID 127047587) has the molecular formula C22H29ClN4O4S and a molecular weight of 481.02 g/mol. Its IUPAC name is 6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
• PubChem CID: 127047587
• Molecular Formula: C22H29ClN4O4S
• Molecular Weight: 481.02 g/mol
• Exact Mass: 480.16
• IUPAC Name: 6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
• SMILES: O=C1Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCNCC3)c(Cl)cc2N1
• InChI: InChI=1S/C22H29ClN4O4S/c23-19-11-20-14(8-21(28)26-20)7-18(19)22(29)25-15-9-16-1-2-17(10-15)27(16)32(30,31)12-13-3-5-24-6-4-13/h7,11,13,15-17,24H,1-6,8-10,12H2,(H,25,29)(H,26,28)/t15?,16-,17+
• InChIKey: CRSLJMLTIHNYMT-ALOPSCKCSA-N
• XLogP: 1.89
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.02
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide?

The IUPAC name of 6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide (CID 127047587) is 6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide.

What is the SMILES notation for 6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide?

The canonical SMILES for 6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide is O=C1Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCNCC3)c(Cl)cc2N1.

What is the InChIKey of 6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide?

The InChIKey is CRSLJMLTIHNYMT-ALOPSCKCSA-N. The full InChI is InChI=1S/C22H29ClN4O4S/c23-19-11-20-14(8-21(28)26-20)7-18(19)22(29)25-15-9-16-1-2-17(10-15)27(16)32(30,31)12-13-3-5-24-6-4-13/h7,11,13,15-17,24H,1-6,8-10,12H2,(H,25,29)(H,26,28)/t15?,16-,17+.

What are the key properties of 6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide?

6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide has a molecular weight of 481.02 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-oxo-N-[(1S,5R)-8-(piperidin-4-ylmethylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 127047587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).