2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide

C37H37ClN8O3S — CID 167278527

About 2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide

2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide (PubChem CID 167278527) has the molecular formula C37H37ClN8O3S and a molecular weight of 709.28 g/mol. Its IUPAC name is 2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide.

Molecular Properties

• Compound Name: 2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide
• PubChem CID: 167278527
• Molecular Formula: C37H37ClN8O3S
• Molecular Weight: 709.28 g/mol
• Exact Mass: 708.24
• IUPAC Name: 2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@](O)(CC(=O)NCCCCCNc1ccc(-c3ccc4c(c3)CC(=O)N4)cn1)c1nnc(C)n1-2
• InChI: InChI=1S/C37H37ClN8O3S/c1-21-22(2)50-35-33(21)34(24-7-11-28(38)12-8-24)43-37(49,36-45-44-23(3)46(35)36)19-32(48)40-16-6-4-5-15-39-30-14-10-26(20-41-30)25-9-13-29-27(17-25)18-31(47)42-29/h7-14,17,20,49H,4-6,15-16,18-19H2,1-3H3,(H,39,41)(H,40,48)(H,42,47)/t37-/m0/s1
• InChIKey: KFOSOQSTUNUIIF-QNGWXLTQSA-N
• XLogP: 6.25
• TPSA: 146.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.28
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide?

The IUPAC name of 2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide (CID 167278527) is 2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide.

What is the SMILES notation for 2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide?

The canonical SMILES for 2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@](O)(CC(=O)NCCCCCNc1ccc(-c3ccc4c(c3)CC(=O)N4)cn1)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide?

The InChIKey is KFOSOQSTUNUIIF-QNGWXLTQSA-N. The full InChI is InChI=1S/C37H37ClN8O3S/c1-21-22(2)50-35-33(21)34(24-7-11-28(38)12-8-24)43-37(49,36-45-44-23(3)46(35)36)19-32(48)40-16-6-4-5-15-39-30-14-10-26(20-41-30)25-9-13-29-27(17-25)18-31(47)42-29/h7-14,17,20,49H,4-6,15-16,18-19H2,1-3H3,(H,39,41)(H,40,48)(H,42,47)/t37-/m0/s1.

What are the key properties of 2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide?

2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide has a molecular weight of 709.28 g/mol, XLogP of 6.25, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-chlorophenyl)-9-hydroxy-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-[5-[[5-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]amino]pentyl]acetamide is sourced from PubChem (CID 167278527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).