2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C20H22N2O2 — CID 757991

IUPAC2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1cc(CN2CCc3c([nH]c4ccccc34)C2)cc(OC)c1
InChIInChI=1S/C20H22N2O2/c1-23-15-9-14(10-16(11-15)24-2)12-22-8-7-18-17-5-3-4-6-19(17)21-20(18)13-22/h3-6,9-11,21H,7-8,12-13H2,1-2H3
InChIKeyDLQWGBPMNCOVRM-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.74
Rot. Bonds4

About 2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 757991) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID757991
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1cc(CN2CCc3c([nH]c4ccccc34)C2)cc(OC)c1
InChIInChI=1S/C20H22N2O2/c1-23-15-9-14(10-16(11-15)24-2)12-22-8-7-18-17-5-3-4-6-19(17)21-20(18)13-22/h3-6,9-11,21H,7-8,12-13H2,1-2H3
InChIKeyDLQWGBPMNCOVRM-UHFFFAOYSA-N
XLogP3.74
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 757991) is 2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1cc(CN2CCc3c([nH]c4ccccc34)C2)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is DLQWGBPMNCOVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-23-15-9-14(10-16(11-15)24-2)12-22-8-7-18-17-5-3-4-6-19(17)21-20(18)13-22/h3-6,9-11,21H,7-8,12-13H2,1-2H3.
What are the key properties of 2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 322.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 757991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).