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

C23H28N2O2 — CID 10451427

IUPAC2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCN1CCc2c([nH]c3ccccc23)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H28N2O2/c1-4-5-13-25-14-12-18-17-8-6-7-9-19(17)24-22(18)23(25)16-10-11-20(26-2)21(15-16)27-3/h6-11,15,23-24H,4-5,12-14H2,1-3H3
InChIKeyDPXJBTQVKINBHR-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.93
Rot. Bonds6

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

2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 10451427) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID10451427
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCCCCN1CCc2c([nH]c3ccccc23)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H28N2O2/c1-4-5-13-25-14-12-18-17-8-6-7-9-19(17)24-22(18)23(25)16-10-11-20(26-2)21(15-16)27-3/h6-11,15,23-24H,4-5,12-14H2,1-3H3
InChIKeyDPXJBTQVKINBHR-UHFFFAOYSA-N
XLogP4.93
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methoxyphenyl)-2-tetradecyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167142756
(1S)-1-(4-fluoro-3-methoxyphenyl)-2-(4,4,4-trifluorobutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 25460567
(10S,15R)-13-butyl-10-(3,4-dimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 31196457
1-(3,5-dimethoxyphenyl)-2-ethyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 10427131
1-(4-methoxy-3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45207454
2-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45227369
[5-[[1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]furan-2-yl]methanol
CID 45242680
1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45226044
(1S,3S)-2-butyl-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 146036448
N-[4-[[1-(4-fluoro-3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
CID 45192807
(10S,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105829
(10R,15S)-13-butyl-10-(3,4,5-trimethoxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 30105824

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 10451427) is 2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CCCCN1CCc2c([nH]c3ccccc23)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is DPXJBTQVKINBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-4-5-13-25-14-12-18-17-8-6-7-9-19(17)24-22(18)23(25)16-10-11-20(26-2)21(15-16)27-3/h6-11,15,23-24H,4-5,12-14H2,1-3H3.
What are the key properties of 2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 364.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-(3,4-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 10451427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).