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

C21H24N2O2 — CID 10427131

IUPAC1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCN1CCc2c([nH]c3ccccc23)C1c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H24N2O2/c1-4-23-10-9-18-17-7-5-6-8-19(17)22-20(18)21(23)14-11-15(24-2)13-16(12-14)25-3/h5-8,11-13,21-22H,4,9-10H2,1-3H3
InChIKeyJRMZQIONUUCRTQ-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.15
Rot. Bonds4

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

1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 10427131) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID10427131
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCN1CCc2c([nH]c3ccccc23)C1c1cc(OC)cc(OC)c1
InChIInChI=1S/C21H24N2O2/c1-4-23-10-9-18-17-7-5-6-8-19(17)22-20(18)21(23)14-11-15(24-2)13-16(12-14)25-3/h5-8,11-13,21-22H,4,9-10H2,1-3H3
InChIKeyJRMZQIONUUCRTQ-UHFFFAOYSA-N
XLogP4.15
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.15
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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Related Compounds

1-(4-methoxyphenyl)-2-tetradecyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167142756
2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10451427
(1S)-2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25287071
3-[(1R,3S)-1-(3,5-dimethoxyphenyl)-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl]pentan-3-ol
CID 11025930
2-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-propylacetamide
CID 29020571
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
ethoxy-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanol
CID 145496027
(1S)-1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25460567
(1S)-6-methoxy-2-propyl-1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 95802694
[(1S)-1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 92730536
2-(4,6-dichloropyrimidin-2-yl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46854997
2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45227369

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 10427131) is 1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCN1CCc2c([nH]c3ccccc23)C1c1cc(OC)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is JRMZQIONUUCRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-4-23-10-9-18-17-7-5-6-8-19(17)22-20(18)21(23)14-11-15(24-2)13-16(12-14)25-3/h5-8,11-13,21-22H,4,9-10H2,1-3H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 336.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 10427131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).