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

C21H24N2O — CID 3522314

IUPAC1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCCCOc1cccc(C2NCCc3c2[nH]c2ccccc32)c1
InChIInChI=1S/C21H24N2O/c1-2-3-13-24-16-8-6-7-15(14-16)20-21-18(11-12-22-20)17-9-4-5-10-19(17)23-21/h4-10,14,20,22-23H,2-3,11-13H2,1H3
InChIKeyBZAWUESFABLGLZ-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.58
Rot. Bonds5

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

1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3522314) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3522314
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCCCOc1cccc(C2NCCc3c2[nH]c2ccccc32)c1
InChIInChI=1S/C21H24N2O/c1-2-3-13-24-16-8-6-7-15(14-16)20-21-18(11-12-22-20)17-9-4-5-10-19(17)23-21/h4-10,14,20,22-23H,2-3,11-13H2,1H3
InChIKeyBZAWUESFABLGLZ-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'}

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Related Compounds

1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4235744
1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3912406
6-ethoxy-1-(3-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4242190
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
2-[4-(6-ethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenoxy]-N,N-dimethylethanamine
CID 4986997
1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 3640554
6-ethoxy-1-pyridin-4-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3998176
6-ethoxy-1-pyridin-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4234860
(1R)-1-(3,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 933715
(2S)-2-(3-butoxyphenyl)aziridine
CID 55262562

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3522314) is 1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCCCOc1cccc(C2NCCc3c2[nH]c2ccccc32)c1.
What is the InChIKey of 1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is BZAWUESFABLGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-2-3-13-24-16-8-6-7-15(14-16)20-21-18(11-12-22-20)17-9-4-5-10-19(17)23-21/h4-10,14,20,22-23H,2-3,11-13H2,1H3.
What are the key properties of 1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(3-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-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3522314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).