methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid

C46H38N10O6S — CID 161084377

About methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid

methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid (PubChem CID 161084377) has the molecular formula C46H38N10O6S and a molecular weight of 858.94 g/mol. Its IUPAC name is methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid.

Molecular Properties

• Compound Name: methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid
• PubChem CID: 161084377
• Molecular Formula: C46H38N10O6S
• Molecular Weight: 858.94 g/mol
• Exact Mass: 858.27
• IUPAC Name: methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid
• SMILES: COC(=O)c1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2C.Cn1cc(-c2cc3c(ncc4c[nH]n(C)c43)n2)c2cc(C(=O)O)ccc21
• InChI: InChI=1S/C27H23N5O4S.C19H15N5O2/c1-16-5-8-19(9-6-16)37(34,35)32-24(12-21-25-18(13-28-26(21)32)14-29-31(25)3)22-15-30(2)23-10-7-17(11-20(22)23)27(33)36-4;1-23-9-14(12-5-10(19(25)26)3-4-16(12)23)15-6-13-17-11(8-21-24(17)2)7-20-18(13)22-15/h5-15H,1-4H3;3-9,21H,1-2H3,(H,25,26)
• InChIKey: MGAISTQEVUSGNM-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 189.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.94
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid?

The IUPAC name of methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid (CID 161084377) is methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid.

What is the SMILES notation for methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid?

The canonical SMILES for methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid is COC(=O)c1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2C.Cn1cc(-c2cc3c(ncc4c[nH]n(C)c43)n2)c2cc(C(=O)O)ccc21.

What is the InChIKey of methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid?

The InChIKey is MGAISTQEVUSGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S.C19H15N5O2/c1-16-5-8-19(9-6-16)37(34,35)32-24(12-21-25-18(13-28-26(21)32)14-29-31(25)3)22-15-30(2)23-10-7-17(11-20(22)23)27(33)36-4;1-23-9-14(12-5-10(19(25)26)3-4-16(12)23)15-6-13-17-11(8-21-24(17)2)7-20-18(13)22-15/h5-15H,1-4H3;3-9,21H,1-2H3,(H,25,26).

What are the key properties of methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid?

methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid has a molecular weight of 858.94 g/mol, XLogP of 7.72, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-methyl-3-[3-methyl-10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]indole-5-carboxylate;1-methyl-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-11-yl)indole-5-carboxylic acid is sourced from PubChem (CID 161084377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).