(3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C20H16N2O3 — CID 150857330

IUPAC(3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4occc4c3)C1=N2
InChIInChI=1S/C20H16N2O3/c1-12-2-4-16-15(10-12)18(23)20(24)7-8-22(19(20)21-16)14-3-5-17-13(11-14)6-9-25-17/h2-6,9-11,24H,7-8H2,1H3/t20-/m1/s1
InChIKeyKRGYRUUROGLBPQ-HXUWFJFHSA-N
MW332.36 g/mol
LogP3.61
Rot. Bonds1

About (3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

(3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 150857330) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name(3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID150857330
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name(3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4occc4c3)C1=N2
InChIInChI=1S/C20H16N2O3/c1-12-2-4-16-15(10-12)18(23)20(24)7-8-22(19(20)21-16)14-3-5-17-13(11-14)6-9-25-17/h2-6,9-11,24H,7-8H2,1H3/t20-/m1/s1
InChIKeyKRGYRUUROGLBPQ-HXUWFJFHSA-N
XLogP3.61
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of (3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 150857330) is (3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for (3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for (3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc4occc4c3)C1=N2.
What is the InChIKey of (3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is KRGYRUUROGLBPQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-12-2-4-16-15(10-12)18(23)20(24)7-8-22(19(20)21-16)14-3-5-17-13(11-14)6-9-25-17/h2-6,9-11,24H,7-8H2,1H3/t20-/m1/s1.
What are the key properties of (3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
(3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 332.36 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-(1-benzofuran-5-yl)-3a-hydroxy-6-methyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 150857330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).