methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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

C45H39FN8O5S2 — CID 156821886

About methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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 156821886) has the molecular formula C45H39FN8O5S2 and a molecular weight of 854.99 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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: 156821886
• Molecular Formula: C45H39FN8O5S2
• Molecular Weight: 854.99 g/mol
• Exact Mass: 854.25
• IUPAC Name: methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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: CCc1ccc(NS(=O)(=O)c2ccc(CNC(=O)c3ccc(-c4ccc(C5=N[C@@H](CC(=O)OC)c6nnc(C)n6-c6sc(C)c(C)c65)cc4)c(F)c3)cc2)c2[nH]cc(C#N)c12
• InChI: InChI=1S/C45H39FN8O5S2/c1-6-28-14-18-36(42-40(28)32(21-47)23-48-42)53-61(57,58)33-15-7-27(8-16-33)22-49-44(56)31-13-17-34(35(46)19-31)29-9-11-30(12-10-29)41-39-24(2)25(3)60-45(39)54-26(4)51-52-43(54)37(50-41)20-38(55)59-5/h7-19,23,37,48,53H,6,20,22H2,1-5H3,(H,49,56)/t37-/m0/s1
• InChIKey: IDZJIBUJHZABDE-QNGWXLTQSA-N
• XLogP: 8.16
• TPSA: 184.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.99
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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 156821886) is methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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 CCc1ccc(NS(=O)(=O)c2ccc(CNC(=O)c3ccc(-c4ccc(C5=N[C@@H](CC(=O)OC)c6nnc(C)n6-c6sc(C)c(C)c65)cc4)c(F)c3)cc2)c2[nH]cc(C#N)c12.

What is the InChIKey of methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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 IDZJIBUJHZABDE-QNGWXLTQSA-N. The full InChI is InChI=1S/C45H39FN8O5S2/c1-6-28-14-18-36(42-40(28)32(21-47)23-48-42)53-61(57,58)33-15-7-27(8-16-33)22-49-44(56)31-13-17-34(35(46)19-31)29-9-11-30(12-10-29)41-39-24(2)25(3)60-45(39)54-26(4)51-52-43(54)37(50-41)20-38(55)59-5/h7-19,23,37,48,53H,6,20,22H2,1-5H3,(H,49,56)/t37-/m0/s1.

What are the key properties of methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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 854.99 g/mol, XLogP of 8.16, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-ethyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-2-fluorophenyl]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 156821886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).