3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one

C25H22N2O3S — CID 71450238

IUPAC3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one
SMILESCc1c2c(cn1Cc1ccccc1)CCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2
InChIInChI=1S/C25H22N2O3S/c1-17-23-20(16-27(17)15-18-8-4-2-5-9-18)13-12-19-14-22(25(28)26-24(19)23)31(29,30)21-10-6-3-7-11-21/h2-11,14,16H,12-13,15H2,1H3,(H,26,28)
InChIKeyYFDSVWZVDRAUKO-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.13
Rot. Bonds4

About 3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one

3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one (PubChem CID 71450238) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one
PubChem CID71450238
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one
SMILESCc1c2c(cn1Cc1ccccc1)CCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2
InChIInChI=1S/C25H22N2O3S/c1-17-23-20(16-27(17)15-18-8-4-2-5-9-18)13-12-19-14-22(25(28)26-24(19)23)31(29,30)21-10-6-3-7-11-21/h2-11,14,16H,12-13,15H2,1H3,(H,26,28)
InChIKeyYFDSVWZVDRAUKO-UHFFFAOYSA-N
XLogP4.13
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one?
The IUPAC name of 3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one (CID 71450238) is 3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one is Cc1c2c(cn1Cc1ccccc1)CCc1cc(S(=O)(=O)c3ccccc3)c(=O)[nH]c1-2.
What is the InChIKey of 3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one?
The InChIKey is YFDSVWZVDRAUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-17-23-20(16-27(17)15-18-8-4-2-5-9-18)13-12-19-14-22(25(28)26-24(19)23)31(29,30)21-10-6-3-7-11-21/h2-11,14,16H,12-13,15H2,1H3,(H,26,28).
What are the key properties of 3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one?
3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one has a molecular weight of 430.53 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-8-benzyl-9-methyl-5,6-dihydro-1H-pyrrolo[3,4-h]quinolin-2-one is sourced from PubChem (CID 71450238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).