3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one

C19H20N2O3 — CID 170023190

IUPAC3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one
SMILESCC1(C)C=C2N=C3N(c4ccc(O)cc4)CCC3(O)C(=O)C2=CC1
InChIInChI=1S/C19H20N2O3/c1-18(2)8-7-14-15(11-18)20-17-19(24,16(14)23)9-10-21(17)12-3-5-13(22)6-4-12/h3-7,11,22,24H,8-10H2,1-2H3
InChIKeyQQHUBURRTZZAIN-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.55
Rot. Bonds1

About 3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one

3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one (PubChem CID 170023190) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one
PubChem CID170023190
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one
SMILESCC1(C)C=C2N=C3N(c4ccc(O)cc4)CCC3(O)C(=O)C2=CC1
InChIInChI=1S/C19H20N2O3/c1-18(2)8-7-14-15(11-18)20-17-19(24,16(14)23)9-10-21(17)12-3-5-13(22)6-4-12/h3-7,11,22,24H,8-10H2,1-2H3
InChIKeyQQHUBURRTZZAIN-UHFFFAOYSA-N
XLogP2.55
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of 3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one (CID 170023190) is 3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for 3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for 3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one is CC1(C)C=C2N=C3N(c4ccc(O)cc4)CCC3(O)C(=O)C2=CC1.
What is the InChIKey of 3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one?
The InChIKey is QQHUBURRTZZAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-18(2)8-7-14-15(11-18)20-17-19(24,16(14)23)9-10-21(17)12-3-5-13(22)6-4-12/h3-7,11,22,24H,8-10H2,1-2H3.
What are the key properties of 3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one?
3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one has a molecular weight of 324.38 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-hydroxy-1-(4-hydroxyphenyl)-7,7-dimethyl-3,6-dihydro-2H-pyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 170023190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).