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

C45H37F3N8O5S2 — CID 156821946

About methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-3-(trifluoromethyl)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-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-3-(trifluoromethyl)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 156821946) has the molecular formula C45H37F3N8O5S2 and a molecular weight of 890.97 g/mol. Its IUPAC name is methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-3-(trifluoromethyl)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-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-3-(trifluoromethyl)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: 156821946
• Molecular Formula: C45H37F3N8O5S2
• Molecular Weight: 890.97 g/mol
• Exact Mass: 890.23
• IUPAC Name: methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-3-(trifluoromethyl)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)NCc4ccc(S(=O)(=O)Nc5ccc(C)c6c(C#N)c[nH]c56)cc4)c(C(F)(F)F)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
• InChI: InChI=1S/C45H37F3N8O5S2/c1-23-6-17-35(41-38(23)31(20-49)22-50-41)55-63(59,60)32-14-7-27(8-15-32)21-51-43(58)33-16-13-30(18-34(33)45(46,47)48)28-9-11-29(12-10-28)40-39-24(2)25(3)62-44(39)56-26(4)53-54-42(56)36(52-40)19-37(57)61-5/h6-18,22,36,50,55H,19,21H2,1-5H3,(H,51,58)/t36-/m0/s1
• InChIKey: AWFOHDCIMAHLBO-BHVANESWSA-N
• XLogP: 8.79
• TPSA: 184.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.97
LogP ≤ 5	8.79
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-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-3-(trifluoromethyl)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-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-3-(trifluoromethyl)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 156821946) is methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-3-(trifluoromethyl)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-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-3-(trifluoromethyl)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-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-3-(trifluoromethyl)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)NCc4ccc(S(=O)(=O)Nc5ccc(C)c6c(C#N)c[nH]c56)cc4)c(C(F)(F)F)c3)cc2)c2c(sc(C)c2C)-n2c(C)nnc21.

What is the InChIKey of methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-3-(trifluoromethyl)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 AWFOHDCIMAHLBO-BHVANESWSA-N. The full InChI is InChI=1S/C45H37F3N8O5S2/c1-23-6-17-35(41-38(23)31(20-49)22-50-41)55-63(59,60)32-14-7-27(8-15-32)21-51-43(58)33-16-13-30(18-34(33)45(46,47)48)28-9-11-29(12-10-28)40-39-24(2)25(3)62-44(39)56-26(4)53-54-42(56)36(52-40)19-37(57)61-5/h6-18,22,36,50,55H,19,21H2,1-5H3,(H,51,58)/t36-/m0/s1.

What are the key properties of methyl 2-[(9S)-7-[4-[4-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-3-(trifluoromethyl)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-[[4-[(3-cyano-4-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-3-(trifluoromethyl)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 890.97 g/mol, XLogP of 8.79, 10 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-methyl-1H-indol-7-yl)sulfamoyl]phenyl]methylcarbamoyl]-3-(trifluoromethyl)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 156821946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).