[1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol

C21H21NO4 — CID 42599380

IUPAC[1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol
SMILESCOc1ccc(-c2c(CO)c(CO)c3n2-c2ccccc2C3)cc1OC
InChIInChI=1S/C21H21NO4/c1-25-19-8-7-14(10-20(19)26-2)21-16(12-24)15(11-23)18-9-13-5-3-4-6-17(13)22(18)21/h3-8,10,23-24H,9,11-12H2,1-2H3
InChIKeyLUBPRALHHHPMME-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.05
Rot. Bonds5

About [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol

[1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol (PubChem CID 42599380) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol.

Molecular Properties

Compound Name[1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol
PubChem CID42599380
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol
SMILESCOc1ccc(-c2c(CO)c(CO)c3n2-c2ccccc2C3)cc1OC
InChIInChI=1S/C21H21NO4/c1-25-19-8-7-14(10-20(19)26-2)21-16(12-24)15(11-23)18-9-13-5-3-4-6-17(13)22(18)21/h3-8,10,23-24H,9,11-12H2,1-2H3
InChIKeyLUBPRALHHHPMME-UHFFFAOYSA-N
XLogP3.05
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol?
The IUPAC name of [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol (CID 42599380) is [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol.
What is the SMILES notation for [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol?
The canonical SMILES for [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol is COc1ccc(-c2c(CO)c(CO)c3n2-c2ccccc2C3)cc1OC.
What is the InChIKey of [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol?
The InChIKey is LUBPRALHHHPMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-19-8-7-14(10-20(19)26-2)21-16(12-24)15(11-23)18-9-13-5-3-4-6-17(13)22(18)21/h3-8,10,23-24H,9,11-12H2,1-2H3.
What are the key properties of [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol?
[1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol has a molecular weight of 351.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol is sourced from PubChem (CID 42599380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).