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

C21H23FN2 — CID 177284249

IUPAC3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCCCC1Cc2c([nH]c3ccccc23)C(c2ccc(F)cc2)N1
InChIInChI=1S/C21H23FN2/c1-2-3-6-16-13-18-17-7-4-5-8-19(17)24-21(18)20(23-16)14-9-11-15(22)12-10-14/h4-5,7-12,16,20,23-24H,2-3,6,13H2,1H3
InChIKeyHJXUIOFZPVEUOH-UHFFFAOYSA-N
MW322.43 g/mol
LogP5.10
Rot. Bonds4

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

3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 177284249) has the molecular formula C21H23FN2 and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID177284249
Molecular FormulaC21H23FN2
Molecular Weight322.43 g/mol
Exact Mass322.18
IUPAC Name3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCCCC1Cc2c([nH]c3ccccc23)C(c2ccc(F)cc2)N1
InChIInChI=1S/C21H23FN2/c1-2-3-6-16-13-18-17-7-4-5-8-19(17)24-21(18)20(23-16)14-9-11-15(22)12-10-14/h4-5,7-12,16,20,23-24H,2-3,6,13H2,1H3
InChIKeyHJXUIOFZPVEUOH-UHFFFAOYSA-N
XLogP5.10
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.43
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[(1S,3S)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]methanamine
CID 69188935
4-[(1S,3S)-3-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-N-cyclopropyl-3-fluorobenzenesulfonamide
CID 139431960
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
(1S,3S)-3-butyl-6,8-difluoro-1-[4-(4-methylpiperazin-1-yl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 164823367
(1R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 6938357
13-butyl-10-(4-fluorophenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 23500622
(1R,3R)-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 883655
methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 40535432
(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 155125158
1-(4-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3912406
(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
(1R,3R)-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 670862

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 177284249) is 3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCCCC1Cc2c([nH]c3ccccc23)C(c2ccc(F)cc2)N1.
What is the InChIKey of 3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is HJXUIOFZPVEUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2/c1-2-3-6-16-13-18-17-7-4-5-8-19(17)24-21(18)20(23-16)14-9-11-15(22)12-10-14/h4-5,7-12,16,20,23-24H,2-3,6,13H2,1H3.
What are the key properties of 3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 322.43 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 177284249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).