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

C21H24N2O — CID 3912406

IUPAC1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCCCOc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C21H24N2O/c1-2-3-14-24-16-10-8-15(9-11-16)20-21-18(12-13-22-20)17-6-4-5-7-19(17)23-21/h4-11,20,22-23H,2-3,12-14H2,1H3
InChIKeyCQFTWRGEZWRENQ-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.58
Rot. Bonds5

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

1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3912406) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3912406
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCCCOc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1
InChIInChI=1S/C21H24N2O/c1-2-3-14-24-16-10-8-15(9-11-16)20-21-18(12-13-22-20)17-6-4-5-7-19(17)23-21/h4-11,20,22-23H,2-3,12-14H2,1H3
InChIKeyCQFTWRGEZWRENQ-UHFFFAOYSA-N
XLogP4.58
TPSA37.05 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 ≤ 54.58
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'}

Analyze 1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[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-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3522314
6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4993316
1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4235744
(1R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6938357
(1R)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 770530
2-[4-(6-ethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylethanamine
CID 4986997
1-(4-ethenylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 121486176
ethane;6-methoxy-1-(4-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 143111398
6-ethoxy-1-[4-(2-methylpropoxy)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3403065
(1R)-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 933715
6-chloro-1-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 145496088
6-methoxy-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337812

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3912406) is 1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCCCOc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is CQFTWRGEZWRENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-2-3-14-24-16-10-8-15(9-11-16)20-21-18(12-13-22-20)17-6-4-5-7-19(17)23-21/h4-11,20,22-23H,2-3,12-14H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 320.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3912406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).