methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate

C31H26N2O5S — CID 73438716

IUPACmethyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate
SMILESCOC(=O)c1cc2c(c3c4cc(C)ccc4n(S(=O)(=O)c4ccccc4)c13)C(=O)N(Cc1ccc(C)cc1)C2
InChIInChI=1S/C31H26N2O5S/c1-19-9-12-21(13-10-19)17-32-18-22-16-25(31(35)38-3)29-28(27(22)30(32)34)24-15-20(2)11-14-26(24)33(29)39(36,37)23-7-5-4-6-8-23/h4-16H,17-18H2,1-3H3
InChIKeyYSNORFKQLFGWHL-UHFFFAOYSA-N
MW538.63 g/mol
LogP5.59
Rot. Bonds5

About methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate

methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate (PubChem CID 73438716) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate
PubChem CID73438716
Molecular FormulaC31H26N2O5S
Molecular Weight538.63 g/mol
Exact Mass538.16
IUPAC Namemethyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate
SMILESCOC(=O)c1cc2c(c3c4cc(C)ccc4n(S(=O)(=O)c4ccccc4)c13)C(=O)N(Cc1ccc(C)cc1)C2
InChIInChI=1S/C31H26N2O5S/c1-19-9-12-21(13-10-19)17-32-18-22-16-25(31(35)38-3)29-28(27(22)30(32)34)24-15-20(2)11-14-26(24)33(29)39(36,37)23-7-5-4-6-8-23/h4-16H,17-18H2,1-3H3
InChIKeyYSNORFKQLFGWHL-UHFFFAOYSA-N
XLogP5.59
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.63
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(4-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate
CID 56588924
methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate
CID 11024415
methyl 2-benzyl-3-oxo-6-(2-phenylethynyl)-1H-benzo[f]isoindole-4-carboxylate
CID 177458793
methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate
CID 135033651
methyl 1,4-dimethyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
CID 135033650
methyl 5-butyl-11-methyl-12-(4-methylphenyl)sulfonylindolo[2,3-a]carbazole-6-carboxylate
CID 11813524
2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one
CID 10635540
3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid
CID 68677465
5-methyl-1-(4-methylphenyl)sulfonyl-3-phenylindole-2-carbaldehyde
CID 54751837
ethyl 6-methyl-11-(4-methylphenyl)sulfonylbenzo[a]carbazole-5-carboxylate
CID 132598521
2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane
CID 90733514
methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
CID 50936880

Frequently Asked Questions

What is the IUPAC name of methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate?
The IUPAC name of methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate (CID 73438716) is methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate.
What is the SMILES notation for methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate?
The canonical SMILES for methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate is COC(=O)c1cc2c(c3c4cc(C)ccc4n(S(=O)(=O)c4ccccc4)c13)C(=O)N(Cc1ccc(C)cc1)C2.
What is the InChIKey of methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate?
The InChIKey is YSNORFKQLFGWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-19-9-12-21(13-10-19)17-32-18-22-16-25(31(35)38-3)29-28(27(22)30(32)34)24-15-20(2)11-14-26(24)33(29)39(36,37)23-7-5-4-6-8-23/h4-16H,17-18H2,1-3H3.
What are the key properties of methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate?
methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate has a molecular weight of 538.63 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(benzenesulfonyl)-9-methyl-2-[(4-methylphenyl)methyl]-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate is sourced from PubChem (CID 73438716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).