1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C22H26N2O — CID 4235744

IUPAC1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCCCOc1cccc(C2NCCc3c2[nH]c2ccc(C)cc32)c1
InChIInChI=1S/C22H26N2O/c1-3-4-12-25-17-7-5-6-16(14-17)21-22-18(10-11-23-21)19-13-15(2)8-9-20(19)24-22/h5-9,13-14,21,23-24H,3-4,10-12H2,1-2H3
InChIKeyNKKJGJQCTIMUFP-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.89
Rot. Bonds5

About 1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 4235744) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID4235744
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCCCOc1cccc(C2NCCc3c2[nH]c2ccc(C)cc32)c1
InChIInChI=1S/C22H26N2O/c1-3-4-12-25-17-7-5-6-16(14-17)21-22-18(10-11-23-21)19-13-15(2)8-9-20(19)24-22/h5-9,13-14,21,23-24H,3-4,10-12H2,1-2H3
InChIKeyNKKJGJQCTIMUFP-UHFFFAOYSA-N
XLogP4.89
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.89
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'}

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Related Compounds

1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3522314
6-ethoxy-1-(3-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4242190
1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3912406
1-(4-ethoxy-2-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5197358
6-ethyl-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 53305955
6-ethoxy-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5111847
6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4993316
6-ethoxy-1-(3-fluoro-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3950884
1-(4-methoxy-3,5-dimethylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3505965
1-(3,5-dimethylphenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3282736
1-(4-fluorophenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 90484169
2-[4-(6-ethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylethanamine
CID 4986997

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 4235744) is 1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCCCOc1cccc(C2NCCc3c2[nH]c2ccc(C)cc32)c1.
What is the InChIKey of 1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is NKKJGJQCTIMUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-3-4-12-25-17-7-5-6-16(14-17)21-22-18(10-11-23-21)19-13-15(2)8-9-20(19)24-22/h5-9,13-14,21,23-24H,3-4,10-12H2,1-2H3.
What are the key properties of 1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 334.46 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 4235744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).