[3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol

C20H18ClNO2 — CID 42597449

IUPAC[3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
SMILESOCc1c(CO)c(-c2ccc(Cl)cc2)n2c1Cc1ccccc1C2
InChIInChI=1S/C20H18ClNO2/c21-16-7-5-13(6-8-16)20-18(12-24)17(11-23)19-9-14-3-1-2-4-15(14)10-22(19)20/h1-8,23-24H,9-12H2
InChIKeyLPXDODBVOVEYLQ-UHFFFAOYSA-N
MW339.82 g/mol
LogP3.75
Rot. Bonds3

About [3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol

[3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol (PubChem CID 42597449) has the molecular formula C20H18ClNO2 and a molecular weight of 339.82 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
PubChem CID42597449
Molecular FormulaC20H18ClNO2
Molecular Weight339.82 g/mol
Exact Mass339.10
IUPAC Name[3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
SMILESOCc1c(CO)c(-c2ccc(Cl)cc2)n2c1Cc1ccccc1C2
InChIInChI=1S/C20H18ClNO2/c21-16-7-5-13(6-8-16)20-18(12-24)17(11-23)19-9-14-3-1-2-4-15(14)10-22(19)20/h1-8,23-24H,9-12H2
InChIKeyLPXDODBVOVEYLQ-UHFFFAOYSA-N
XLogP3.75
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
The IUPAC name of [3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol (CID 42597449) is [3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol.
What is the SMILES notation for [3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
The canonical SMILES for [3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol is OCc1c(CO)c(-c2ccc(Cl)cc2)n2c1Cc1ccccc1C2.
What is the InChIKey of [3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
The InChIKey is LPXDODBVOVEYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO2/c21-16-7-5-13(6-8-16)20-18(12-24)17(11-23)19-9-14-3-1-2-4-15(14)10-22(19)20/h1-8,23-24H,9-12H2.
What are the key properties of [3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
[3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol has a molecular weight of 339.82 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol is sourced from PubChem (CID 42597449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).