2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol

C27H36N2O2 — CID 15925649

IUPAC2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCCCCCN2CCCC2)c2ccc(O)cc12
InChIInChI=1S/C27H36N2O2/c1-21-25-20-24(31)14-15-26(25)29(27(21)22-10-12-23(30)13-11-22)19-7-5-3-2-4-6-16-28-17-8-9-18-28/h10-15,20,30-31H,2-9,16-19H2,1H3
InChIKeyGQAQMMUNPNSZIA-UHFFFAOYSA-N
MW420.60 g/mol
LogP6.46
Rot. Bonds10

About 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol

2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol (PubChem CID 15925649) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol
PubChem CID15925649
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCCCCCN2CCCC2)c2ccc(O)cc12
InChIInChI=1S/C27H36N2O2/c1-21-25-20-24(31)14-15-26(25)29(27(21)22-10-12-23(30)13-11-22)19-7-5-3-2-4-6-16-28-17-8-9-18-28/h10-15,20,30-31H,2-9,16-19H2,1H3
InChIKeyGQAQMMUNPNSZIA-UHFFFAOYSA-N
XLogP6.46
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol?
The IUPAC name of 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol (CID 15925649) is 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol is Cc1c(-c2ccc(O)cc2)n(CCCCCCCCN2CCCC2)c2ccc(O)cc12.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol?
The InChIKey is GQAQMMUNPNSZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-21-25-20-24(31)14-15-26(25)29(27(21)22-10-12-23(30)13-11-22)19-7-5-3-2-4-6-16-28-17-8-9-18-28/h10-15,20,30-31H,2-9,16-19H2,1H3.
What are the key properties of 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol?
2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol has a molecular weight of 420.60 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-methyl-1-(8-pyrrolidin-1-yloctyl)indol-5-ol is sourced from PubChem (CID 15925649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).