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

C27H24N2O5S — CID 46897973

IUPACethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccccc1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
InChIInChI=1S/C27H24N2O5S/c1-2-34-27(31)22-15-20-14-13-19-16-23(35(32,33)21-11-7-4-8-12-21)26(30)28-24(19)25(20)29(22)17-18-9-5-3-6-10-18/h3-12,15-16H,2,13-14,17H2,1H3,(H,28,30)
InChIKeySYKFGZBLQDSXDJ-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.00
Rot. Bonds6

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

ethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate (PubChem CID 46897973) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is ethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
PubChem CID46897973
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Nameethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1ccccc1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2
InChIInChI=1S/C27H24N2O5S/c1-2-34-27(31)22-15-20-14-13-19-16-23(35(32,33)21-11-7-4-8-12-21)26(30)28-24(19)25(20)29(22)17-18-9-5-3-6-10-18/h3-12,15-16H,2,13-14,17H2,1H3,(H,28,30)
InChIKeySYKFGZBLQDSXDJ-UHFFFAOYSA-N
XLogP4.00
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The IUPAC name of ethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate (CID 46897973) is ethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate.
What is the SMILES notation for ethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The canonical SMILES for ethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate is CCOC(=O)c1cc2c(n1Cc1ccccc1)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2.
What is the InChIKey of ethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
The InChIKey is SYKFGZBLQDSXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-2-34-27(31)22-15-20-14-13-19-16-23(35(32,33)21-11-7-4-8-12-21)26(30)28-24(19)25(20)29(22)17-18-9-5-3-6-10-18/h3-12,15-16H,2,13-14,17H2,1H3,(H,28,30).
What are the key properties of ethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate?
ethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate has a molecular weight of 488.57 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(benzenesulfonyl)-1-benzyl-8-oxo-5,9-dihydro-4H-pyrrolo[3,2-h]quinoline-2-carboxylate is sourced from PubChem (CID 46897973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).