2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane

C39H39ClN8O2S2 — CID 160586715

About 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane (PubChem CID 160586715) has the molecular formula C39H39ClN8O2S2 and a molecular weight of 751.38 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane
• PubChem CID: 160586715
• Molecular Formula: C39H39ClN8O2S2
• Molecular Weight: 751.38 g/mol
• Exact Mass: 750.23
• IUPAC Name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC1CC3(C1)CC(Nc1ncccc1-c1ccc4c(c1)CC(=O)N4)C3)c1nnc(C)n1-2.S
• InChI: InChI=1S/C39H37ClN8O2S.H2S/c1-20-21(2)51-38-34(20)35(23-6-9-26(40)10-7-23)45-31(37-47-46-22(3)48(37)38)15-33(50)42-27-16-39(17-27)18-28(19-39)43-36-29(5-4-12-41-36)24-8-11-30-25(13-24)14-32(49)44-30;/h4-13,27-28,31H,14-19H2,1-3H3,(H,41,43)(H,42,50)(H,44,49);1H2/t27?,28?,31-,39?;/m0./s1
• InChIKey: RCMHXGPQGIJIKD-ZVQDBNRHSA-N
• XLogP: 7.40
• TPSA: 126.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.38
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane?

The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane (CID 160586715) is 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane.

What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane?

The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC1CC3(C1)CC(Nc1ncccc1-c1ccc4c(c1)CC(=O)N4)C3)c1nnc(C)n1-2.S.

What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane?

The InChIKey is RCMHXGPQGIJIKD-ZVQDBNRHSA-N. The full InChI is InChI=1S/C39H37ClN8O2S.H2S/c1-20-21(2)51-38-34(20)35(23-6-9-26(40)10-7-23)45-31(37-47-46-22(3)48(37)38)15-33(50)42-27-16-39(17-27)18-28(19-39)43-36-29(5-4-12-41-36)24-8-11-30-25(13-24)14-32(49)44-30;/h4-13,27-28,31H,14-19H2,1-3H3,(H,41,43)(H,42,50)(H,44,49);1H2/t27?,28?,31-,39?;/m0./s1.

What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane?

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane has a molecular weight of 751.38 g/mol, XLogP of 7.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[6-[[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]spiro[3.3]heptan-2-yl]acetamide;sulfane is sourced from PubChem (CID 160586715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).