tert-butyl 5-methoxy-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-1-carboxylate

C30H29N5O5S — CID 58382058

About tert-butyl 5-methoxy-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-1-carboxylate

tert-butyl 5-methoxy-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-1-carboxylate (PubChem CID 58382058) has the molecular formula C30H29N5O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is tert-butyl 5-methoxy-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-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-methoxy-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-1-carboxylate
• PubChem CID: 58382058
• Molecular Formula: C30H29N5O5S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.19
• IUPAC Name: tert-butyl 5-methoxy-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-1-carboxylate
• SMILES: COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H29N5O5S/c1-18-7-10-21(11-8-18)41(37,38)35-26(14-23-27-19(15-31-28(23)35)16-32-33(27)5)24-17-34(29(36)40-30(2,3)4)25-12-9-20(39-6)13-22(24)25/h7-17H,1-6H3
• InChIKey: WHJUCARUPFYCSN-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 110.24 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-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-1-carboxylate?

The IUPAC name of tert-butyl 5-methoxy-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-1-carboxylate (CID 58382058) is tert-butyl 5-methoxy-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-1-carboxylate.

What is the SMILES notation for tert-butyl 5-methoxy-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-1-carboxylate?

The canonical SMILES for tert-butyl 5-methoxy-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-1-carboxylate is COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-methoxy-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-1-carboxylate?

The InChIKey is WHJUCARUPFYCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5S/c1-18-7-10-21(11-8-18)41(37,38)35-26(14-23-27-19(15-31-28(23)35)16-32-33(27)5)24-17-34(29(36)40-30(2,3)4)25-12-9-20(39-6)13-22(24)25/h7-17H,1-6H3.

What are the key properties of tert-butyl 5-methoxy-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-1-carboxylate?

tert-butyl 5-methoxy-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-1-carboxylate has a molecular weight of 571.66 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-methoxy-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-1-carboxylate is sourced from PubChem (CID 58382058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).