1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C20H20BrN3 — CID 164561440

IUPAC1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=CCCN1CCc2c([nH]c3ccccc23)C1c1ccc(Br)cn1
InChIInChI=1S/C20H20BrN3/c1-2-3-11-24-12-10-16-15-6-4-5-7-17(15)23-19(16)20(24)18-9-8-14(21)13-22-18/h2,4-9,13,20,23H,1,3,10-12H2
InChIKeyRMUAGFQENGYYQS-UHFFFAOYSA-N
MW382.31 g/mol
LogP4.85
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 164561440) has the molecular formula C20H20BrN3 and a molecular weight of 382.31 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID164561440
Molecular FormulaC20H20BrN3
Molecular Weight382.31 g/mol
Exact Mass381.08
IUPAC Name1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC=CCCN1CCc2c([nH]c3ccccc23)C1c1ccc(Br)cn1
InChIInChI=1S/C20H20BrN3/c1-2-3-11-24-12-10-16-15-6-4-5-7-17(15)23-19(16)20(24)18-9-8-14(21)13-22-18/h2,4-9,13,20,23H,1,3,10-12H2
InChIKeyRMUAGFQENGYYQS-UHFFFAOYSA-N
XLogP4.85
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]pyrazin-2-amine
CID 167072748
5-[(1S)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-N-[(3S)-1-propylpyrrolidin-3-yl]pyrazin-2-amine
CID 167072866
N-[4-(2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]azetidin-3-amine
CID 164561517
N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine
CID 167072875
ethyl (E)-3-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]prop-2-enoate
CID 138643029
(1S)-2-[(3E)-3-methylpenta-1,3-dien-2-yl]-1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 167105943
1-(4-bromophenyl)-2-but-1-en-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164561394
2-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
CID 122367996
(1R)-2-methyl-1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 29002297
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
N-[5-[(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methyl]thiophen-2-yl]acetamide
CID 45203532
2-(5-bromopyrimidin-2-yl)-1-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 11259399

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 164561440) is 1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C=CCCN1CCc2c([nH]c3ccccc23)C1c1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is RMUAGFQENGYYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3/c1-2-3-11-24-12-10-16-15-6-4-5-7-17(15)23-19(16)20(24)18-9-8-14(21)13-22-18/h2,4-9,13,20,23H,1,3,10-12H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 382.31 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 164561440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).