2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol

C21H24N2O — CID 10245468

IUPAC2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol
SMILESOc1ccc2c3c([nH]c2c1)CN(CCCCc1ccccc1)CC3
InChIInChI=1S/C21H24N2O/c24-17-9-10-18-19-11-13-23(15-21(19)22-20(18)14-17)12-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-10,14,22,24H,4-5,8,11-13,15H2
InChIKeyYCIBMWQGZACCDD-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.25
Rot. Bonds5

About 2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol

2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol (PubChem CID 10245468) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol.

Molecular Properties

Compound Name2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol
PubChem CID10245468
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol
SMILESOc1ccc2c3c([nH]c2c1)CN(CCCCc1ccccc1)CC3
InChIInChI=1S/C21H24N2O/c24-17-9-10-18-19-11-13-23(15-21(19)22-20(18)14-17)12-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-10,14,22,24H,4-5,8,11-13,15H2
InChIKeyYCIBMWQGZACCDD-UHFFFAOYSA-N
XLogP4.25
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol?
The IUPAC name of 2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol (CID 10245468) is 2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol.
What is the SMILES notation for 2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol?
The canonical SMILES for 2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol is Oc1ccc2c3c([nH]c2c1)CN(CCCCc1ccccc1)CC3.
What is the InChIKey of 2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol?
The InChIKey is YCIBMWQGZACCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c24-17-9-10-18-19-11-13-23(15-21(19)22-20(18)14-17)12-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,9-10,14,22,24H,4-5,8,11-13,15H2.
What are the key properties of 2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol?
2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol has a molecular weight of 320.44 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-7-ol is sourced from PubChem (CID 10245468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).