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

C25H35ClN4O5S — CID 127047460

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

6-chloro-N-[(1S,5R)-8-[[1-(3-hydroxypropyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide (PubChem CID 127047460) has the molecular formula C25H35ClN4O5S and a molecular weight of 539.10 g/mol. Its IUPAC name is 6-chloro-N-[(1S,5R)-8-[[1-(3-hydroxypropyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(1S,5R)-8-[[1-(3-hydroxypropyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
• PubChem CID: 127047460
• Molecular Formula: C25H35ClN4O5S
• Molecular Weight: 539.10 g/mol
• Exact Mass: 538.20
• IUPAC Name: 6-chloro-N-[(1S,5R)-8-[[1-(3-hydroxypropyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide
• SMILES: O=C1Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCN(CCCO)CC3)c(Cl)cc2N1
• InChI: InChI=1S/C25H35ClN4O5S/c26-22-14-23-17(11-24(32)28-23)10-21(22)25(33)27-18-12-19-2-3-20(13-18)30(19)36(34,35)15-16-4-7-29(8-5-16)6-1-9-31/h10,14,16,18-20,31H,1-9,11-13,15H2,(H,27,33)(H,28,32)/t18?,19-,20+
• InChIKey: CWEYDMDMNCOZBA-IHWFROFDSA-N
• XLogP: 1.98
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.10
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-chloro-N-[(1S,5R)-8-[[1-(3-hydroxypropyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide (CID 127047460) is 6-chloro-N-[(1S,5R)-8-[[1-(3-hydroxypropyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide.

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

The canonical SMILES for 6-chloro-N-[(1S,5R)-8-[[1-(3-hydroxypropyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide is O=C1Cc2cc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4S(=O)(=O)CC3CCN(CCCO)CC3)c(Cl)cc2N1.

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

The InChIKey is CWEYDMDMNCOZBA-IHWFROFDSA-N. The full InChI is InChI=1S/C25H35ClN4O5S/c26-22-14-23-17(11-24(32)28-23)10-21(22)25(33)27-18-12-19-2-3-20(13-18)30(19)36(34,35)15-16-4-7-29(8-5-16)6-1-9-31/h10,14,16,18-20,31H,1-9,11-13,15H2,(H,27,33)(H,28,32)/t18?,19-,20+.

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

6-chloro-N-[(1S,5R)-8-[[1-(3-hydroxypropyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide has a molecular weight of 539.10 g/mol, XLogP of 1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(1S,5R)-8-[[1-(3-hydroxypropyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-1,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 127047460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).