1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C20H22N2O2 — CID 517898

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(CC2NCCc3c2[nH]c2ccccc32)cc1OC
InChIInChI=1S/C20H22N2O2/c1-23-18-8-7-13(12-19(18)24-2)11-17-20-15(9-10-21-17)14-5-3-4-6-16(14)22-20/h3-8,12,17,21-22H,9-11H2,1-2H3
InChIKeyYTQGNJREACYOPU-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.61
Rot. Bonds4

About 1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 517898) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID517898
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc(CC2NCCc3c2[nH]c2ccccc32)cc1OC
InChIInChI=1S/C20H22N2O2/c1-23-18-8-7-13(12-19(18)24-2)11-17-20-15(9-10-21-17)14-5-3-4-6-16(14)22-20/h3-8,12,17,21-22H,9-11H2,1-2H3
InChIKeyYTQGNJREACYOPU-UHFFFAOYSA-N
XLogP3.61
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
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 1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 517898) is 1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc(CC2NCCc3c2[nH]c2ccccc32)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is YTQGNJREACYOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-23-18-8-7-13(12-19(18)24-2)11-17-20-15(9-10-21-17)14-5-3-4-6-16(14)22-20/h3-8,12,17,21-22H,9-11H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 322.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 517898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).