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

C27H23N5O4S — CID 58382155

IUPACmethyl 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
SMILESCOC(=O)c1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2C
InChIInChI=1S/C27H23N5O4S/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/h5-15H,1-4H3
InChIKeyVOSXKZPGYNKSQF-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.41
Rot. Bonds4

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

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 (PubChem CID 58382155) has the molecular formula C27H23N5O4S and a molecular weight of 513.58 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID58382155
Molecular FormulaC27H23N5O4S
Molecular Weight513.58 g/mol
Exact Mass513.15
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2C
InChIInChI=1S/C27H23N5O4S/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/h5-15H,1-4H3
InChIKeyVOSXKZPGYNKSQF-UHFFFAOYSA-N
XLogP4.41
TPSA101.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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?
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 (CID 58382155) 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.
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?
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 is COC(=O)c1ccc2c(c1)c(-c1cc3c4c(cnc3n1S(=O)(=O)c1ccc(C)cc1)cnn4C)cn2C.
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?
The InChIKey is VOSXKZPGYNKSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S/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/h5-15H,1-4H3.
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?
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 has a molecular weight of 513.58 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 58382155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).