1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H21BrN2 — CID 164561394

IUPAC1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=C(CC)N1CCc2c([nH]c3ccccc23)C1c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2/c1-3-14(2)24-13-12-18-17-6-4-5-7-19(17)23-20(18)21(24)15-8-10-16(22)11-9-15/h4-11,21,23H,2-3,12-13H2,1H3
InChIKeyKAMKFGBUJGVMOK-UHFFFAOYSA-N
MW381.32 g/mol
LogP5.80
Rot. Bonds3

About 1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 164561394) has the molecular formula C21H21BrN2 and a molecular weight of 381.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID164561394
Molecular FormulaC21H21BrN2
Molecular Weight381.32 g/mol
Exact Mass380.09
IUPAC Name1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=C(CC)N1CCc2c([nH]c3ccccc23)C1c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2/c1-3-14(2)24-13-12-18-17-6-4-5-7-19(17)23-20(18)21(24)15-8-10-16(22)11-9-15/h4-11,21,23H,2-3,12-13H2,1H3
InChIKeyKAMKFGBUJGVMOK-UHFFFAOYSA-N
XLogP5.80
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.32
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)-2-but-1-en-2-yl-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-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
1-[(1R)-1-(4-ethylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-hydroxy-2-methylpropan-1-one
CID 42394750
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
(E)-3-[4-[(1S)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 138643377
(5-bromo-1-benzofuran-2-yl)-[(1R)-1-(4-bromophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 166628236
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 46359950
(1S)-1-(4-methylphenyl)-N-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92706530
[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 4913640
(2-bromophenyl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 22582677
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
(2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1019699
(4-methylphenyl)-[(1R)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 40544446

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 164561394) is 1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C=C(CC)N1CCc2c([nH]c3ccccc23)C1c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is KAMKFGBUJGVMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2/c1-3-14(2)24-13-12-18-17-6-4-5-7-19(17)23-20(18)21(24)15-8-10-16(22)11-9-15/h4-11,21,23H,2-3,12-13H2,1H3.
What are the key properties of 1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 381.32 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 164561394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).