2-[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]indol-1-yl]-N,N-dimethylacetamide

C29H28N6O4S — CID 58382181

IUPAC2-[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]indol-1-yl]-N,N-dimethylacetamide
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(=O)N(C)C
InChIInChI=1S/C29H28N6O4S/c1-18-6-9-21(10-7-18)40(37,38)35-26(13-23-28-19(14-30-29(23)35)15-31-33(28)4)24-16-34(17-27(36)32(2)3)25-11-8-20(39-5)12-22(24)25/h6-16H,17H2,1-5H3
InChIKeyMAVNUEHORNJKEO-UHFFFAOYSA-N
MW556.65 g/mol
LogP4.19
Rot. Bonds6

About 2-[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]indol-1-yl]-N,N-dimethylacetamide

2-[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]indol-1-yl]-N,N-dimethylacetamide (PubChem CID 58382181) has the molecular formula C29H28N6O4S and a molecular weight of 556.65 g/mol. Its IUPAC name is 2-[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]indol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[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]indol-1-yl]-N,N-dimethylacetamide
PubChem CID58382181
Molecular FormulaC29H28N6O4S
Molecular Weight556.65 g/mol
Exact Mass556.19
IUPAC Name2-[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]indol-1-yl]-N,N-dimethylacetamide
SMILESCOc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(=O)N(C)C
InChIInChI=1S/C29H28N6O4S/c1-18-6-9-21(10-7-18)40(37,38)35-26(13-23-28-19(14-30-29(23)35)15-31-33(28)4)24-16-34(17-27(36)32(2)3)25-11-8-20(39-5)12-22(24)25/h6-16H,17H2,1-5H3
InChIKeyMAVNUEHORNJKEO-UHFFFAOYSA-N
XLogP4.19
TPSA104.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[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]indol-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]indol-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[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]indol-1-yl]-N,N-dimethylacetamide (CID 58382181) is 2-[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]indol-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[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]indol-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[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]indol-1-yl]-N,N-dimethylacetamide is COc1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2CC(=O)N(C)C.
What is the InChIKey of 2-[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]indol-1-yl]-N,N-dimethylacetamide?
The InChIKey is MAVNUEHORNJKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4S/c1-18-6-9-21(10-7-18)40(37,38)35-26(13-23-28-19(14-30-29(23)35)15-31-33(28)4)24-16-34(17-27(36)32(2)3)25-11-8-20(39-5)12-22(24)25/h6-16H,17H2,1-5H3.
What are the key properties of 2-[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]indol-1-yl]-N,N-dimethylacetamide?
2-[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]indol-1-yl]-N,N-dimethylacetamide has a molecular weight of 556.65 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]indol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 58382181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).