ethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate

C28H25BrN2O5S — CID 166758204

IUPACethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
SMILESCCOC(=O)c1c(Br)c2c(n1Cc1cccc(C)c1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
InChIInChI=1S/C28H25BrN2O5S/c1-3-36-28(33)26-23(29)21-13-12-19-15-22(37(34,35)20-10-5-4-6-11-20)27(32)30-24(19)25(21)31(26)16-18-9-7-8-17(2)14-18/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,30,32)
InChIKeyVEYBRQDBIZZUHL-UHFFFAOYSA-N
MW581.49 g/mol
LogP5.07
Rot. Bonds6

About ethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate

ethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate (PubChem CID 166758204) has the molecular formula C28H25BrN2O5S and a molecular weight of 581.49 g/mol. Its IUPAC name is ethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
PubChem CID166758204
Molecular FormulaC28H25BrN2O5S
Molecular Weight581.49 g/mol
Exact Mass580.07
IUPAC Nameethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
SMILESCCOC(=O)c1c(Br)c2c(n1Cc1cccc(C)c1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
InChIInChI=1S/C28H25BrN2O5S/c1-3-36-28(33)26-23(29)21-13-12-19-15-22(37(34,35)20-10-5-4-6-11-20)27(32)30-24(19)25(21)31(26)16-18-9-7-8-17(2)14-18/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,30,32)
InChIKeyVEYBRQDBIZZUHL-UHFFFAOYSA-N
XLogP5.07
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The IUPAC name of ethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate (CID 166758204) is ethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The canonical SMILES for ethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate is CCOC(=O)c1c(Br)c2c(n1Cc1cccc(C)c1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2.
What is the InChIKey of ethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The InChIKey is VEYBRQDBIZZUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O5S/c1-3-36-28(33)26-23(29)21-13-12-19-15-22(37(34,35)20-10-5-4-6-11-20)27(32)30-24(19)25(21)31(26)16-18-9-7-8-17(2)14-18/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,30,32).
What are the key properties of ethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
ethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate has a molecular weight of 581.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(benzenesulfonyl)-3-bromo-1-[(3-methylphenyl)methyl]-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate is sourced from PubChem (CID 166758204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).