3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

C26H20N2O5S — CID 11351932

IUPAC3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=c1c2c([nH]c3ccccc13)C(c1ccc3c(c1)OCO3)N(S(=O)(=O)/C=C/c1ccccc1)C2
InChIInChI=1S/C26H20N2O5S/c29-26-19-8-4-5-9-21(19)27-24-20(26)15-28(34(30,31)13-12-17-6-2-1-3-7-17)25(24)18-10-11-22-23(14-18)33-16-32-22/h1-14,25H,15-16H2,(H,27,29)/b13-12+
InChIKeyGRGSMUKGFWZWOG-OUKQBFOZSA-N
MW472.52 g/mol
LogP4.16
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one

3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (PubChem CID 11351932) has the molecular formula C26H20N2O5S and a molecular weight of 472.52 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
PubChem CID11351932
Molecular FormulaC26H20N2O5S
Molecular Weight472.52 g/mol
Exact Mass472.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
SMILESO=c1c2c([nH]c3ccccc13)C(c1ccc3c(c1)OCO3)N(S(=O)(=O)/C=C/c1ccccc1)C2
InChIInChI=1S/C26H20N2O5S/c29-26-19-8-4-5-9-21(19)27-24-20(26)15-28(34(30,31)13-12-17-6-2-1-3-7-17)25(24)18-10-11-22-23(14-18)33-16-32-22/h1-14,25H,15-16H2,(H,27,29)/b13-12+
InChIKeyGRGSMUKGFWZWOG-OUKQBFOZSA-N
XLogP4.16
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one (CID 11351932) is 3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is O=c1c2c([nH]c3ccccc13)C(c1ccc3c(c1)OCO3)N(S(=O)(=O)/C=C/c1ccccc1)C2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
The InChIKey is GRGSMUKGFWZWOG-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H20N2O5S/c29-26-19-8-4-5-9-21(19)27-24-20(26)15-28(34(30,31)13-12-17-6-2-1-3-7-17)25(24)18-10-11-22-23(14-18)33-16-32-22/h1-14,25H,15-16H2,(H,27,29)/b13-12+.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one?
3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one has a molecular weight of 472.52 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-[(E)-2-phenylethenyl]sulfonyl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one is sourced from PubChem (CID 11351932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).