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

C32H28FN3O5S — CID 56588922

IUPACmethyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate
SMILESCOC(=O)c1cc2c(c3c4cc(F)ccc4n(S(=O)(=O)c4cccc(C)c4)c13)C(=O)N(Cc1ccc(N(C)C)cc1)C2
InChIInChI=1S/C32H28FN3O5S/c1-19-6-5-7-24(14-19)42(39,40)36-27-13-10-22(33)16-25(27)29-28-21(15-26(30(29)36)32(38)41-4)18-35(31(28)37)17-20-8-11-23(12-9-20)34(2)3/h5-16H,17-18H2,1-4H3
InChIKeyWSKCPZVHHBWQFG-UHFFFAOYSA-N
MW585.66 g/mol
LogP5.49
Rot. Bonds6

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

methyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate (PubChem CID 56588922) has the molecular formula C32H28FN3O5S and a molecular weight of 585.66 g/mol. Its IUPAC name is methyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate
PubChem CID56588922
Molecular FormulaC32H28FN3O5S
Molecular Weight585.66 g/mol
Exact Mass585.17
IUPAC Namemethyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate
SMILESCOC(=O)c1cc2c(c3c4cc(F)ccc4n(S(=O)(=O)c4cccc(C)c4)c13)C(=O)N(Cc1ccc(N(C)C)cc1)C2
InChIInChI=1S/C32H28FN3O5S/c1-19-6-5-7-24(14-19)42(39,40)36-27-13-10-22(33)16-25(27)29-28-21(15-26(30(29)36)32(38)41-4)18-35(31(28)37)17-20-8-11-23(12-9-20)34(2)3/h5-16H,17-18H2,1-4H3
InChIKeyWSKCPZVHHBWQFG-UHFFFAOYSA-N
XLogP5.49
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate (CID 56588922) is methyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate is COC(=O)c1cc2c(c3c4cc(F)ccc4n(S(=O)(=O)c4cccc(C)c4)c13)C(=O)N(Cc1ccc(N(C)C)cc1)C2.
What is the InChIKey of methyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate?
The InChIKey is WSKCPZVHHBWQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN3O5S/c1-19-6-5-7-24(14-19)42(39,40)36-27-13-10-22(33)16-25(27)29-28-21(15-26(30(29)36)32(38)41-4)18-35(31(28)37)17-20-8-11-23(12-9-20)34(2)3/h5-16H,17-18H2,1-4H3.
What are the key properties of methyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate?
methyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate has a molecular weight of 585.66 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(dimethylamino)phenyl]methyl]-9-fluoro-6-(3-methylphenyl)sulfonyl-1-oxo-3H-pyrrolo[3,4-c]carbazole-5-carboxylate is sourced from PubChem (CID 56588922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).