[2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol

C22H23NO5 — CID 42599623

IUPAC[2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol
SMILESCOc1cc(-c2c(CO)c(CO)c3n2-c2ccccc2C3)cc(OC)c1OC
InChIInChI=1S/C22H23NO5/c1-26-19-9-14(10-20(27-2)22(19)28-3)21-16(12-25)15(11-24)18-8-13-6-4-5-7-17(13)23(18)21/h4-7,9-10,24-25H,8,11-12H2,1-3H3
InChIKeyFMLOYIAKBSWZPS-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.06
Rot. Bonds6

About [2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol

[2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol (PubChem CID 42599623) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is [2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol.

Molecular Properties

Compound Name[2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol
PubChem CID42599623
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name[2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol
SMILESCOc1cc(-c2c(CO)c(CO)c3n2-c2ccccc2C3)cc(OC)c1OC
InChIInChI=1S/C22H23NO5/c1-26-19-9-14(10-20(27-2)22(19)28-3)21-16(12-25)15(11-24)18-8-13-6-4-5-7-17(13)23(18)21/h4-7,9-10,24-25H,8,11-12H2,1-3H3
InChIKeyFMLOYIAKBSWZPS-UHFFFAOYSA-N
XLogP3.06
TPSA73.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol?
The IUPAC name of [2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol (CID 42599623) is [2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol.
What is the SMILES notation for [2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol?
The canonical SMILES for [2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol is COc1cc(-c2c(CO)c(CO)c3n2-c2ccccc2C3)cc(OC)c1OC.
What is the InChIKey of [2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol?
The InChIKey is FMLOYIAKBSWZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-26-19-9-14(10-20(27-2)22(19)28-3)21-16(12-25)15(11-24)18-8-13-6-4-5-7-17(13)23(18)21/h4-7,9-10,24-25H,8,11-12H2,1-3H3.
What are the key properties of [2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol?
[2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol has a molecular weight of 381.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-1-(3,4,5-trimethoxyphenyl)-4H-pyrrolo[1,2-a]indol-3-yl]methanol is sourced from PubChem (CID 42599623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).