methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate

C45H41N9O5S2 — CID 156822021

About methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate

methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate (PubChem CID 156822021) has the molecular formula C45H41N9O5S2 and a molecular weight of 852.01 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate.

Molecular Properties

• Compound Name: methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate
• PubChem CID: 156822021
• Molecular Formula: C45H41N9O5S2
• Molecular Weight: 852.01 g/mol
• Exact Mass: 851.27
• IUPAC Name: methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate
• SMILES: COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(C(=O)NCCNc4ccc(S(=O)(=O)Nc5ccc(C)c6c(C#N)c[nH]c56)cc4)cc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C45H41N9O5S2/c1-25-6-19-36(42-39(25)33(23-46)24-49-42)53-61(57,58)35-17-15-34(16-18-35)47-20-21-48-44(56)32-13-9-30(10-14-32)29-7-11-31(12-8-29)41-40-26(2)27(3)60-45(40)54-28(4)51-52-43(54)37(50-41)22-38(55)59-5/h6-19,24,37,47,49,53H,20-22H2,1-5H3,(H,48,56)/t37-/m0/s1
• InChIKey: WZCNVFFXYVXXMY-QNGWXLTQSA-N
• XLogP: 7.68
• TPSA: 196.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.01
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate?

The IUPAC name of methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate (CID 156822021) is methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate.

What is the SMILES notation for methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate?

The canonical SMILES for methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate is COC(=O)C[C@@H]1N=C(c2ccc(-c3ccc(C(=O)NCCNc4ccc(S(=O)(=O)Nc5ccc(C)c6c(C#N)c[nH]c56)cc4)cc3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate?

The InChIKey is WZCNVFFXYVXXMY-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H41N9O5S2/c1-25-6-19-36(42-39(25)33(23-46)24-49-42)53-61(57,58)35-17-15-34(16-18-35)47-20-21-48-44(56)32-13-9-30(10-14-32)29-7-11-31(12-8-29)41-40-26(2)27(3)60-45(40)54-28(4)51-52-43(54)37(50-41)22-38(55)59-5/h6-19,24,37,47,49,53H,20-22H2,1-5H3,(H,48,56)/t37-/m0/s1.

What are the key properties of methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate?

methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate has a molecular weight of 852.01 g/mol, XLogP of 7.68, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-7-[4-[4-[2-[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]anilino]ethylcarbamoyl]phenyl]phenyl]-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]acetate is sourced from PubChem (CID 156822021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).