6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde

C18H15BrN2O — CID 145496010

IUPAC6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
SMILESO=CN1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1
InChIInChI=1S/C18H15BrN2O/c19-13-6-7-16-15(10-13)14-8-9-21(11-22)18(17(14)20-16)12-4-2-1-3-5-12/h1-7,10-11,18,20H,8-9H2
InChIKeyWYZYJFRSDXHILR-UHFFFAOYSA-N
MW355.24 g/mol
LogP4.03
Rot. Bonds2

About 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde

6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde (PubChem CID 145496010) has the molecular formula C18H15BrN2O and a molecular weight of 355.24 g/mol. Its IUPAC name is 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde.

Molecular Properties

Compound Name6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
PubChem CID145496010
Molecular FormulaC18H15BrN2O
Molecular Weight355.24 g/mol
Exact Mass354.04
IUPAC Name6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
SMILESO=CN1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1
InChIInChI=1S/C18H15BrN2O/c19-13-6-7-16-15(10-13)14-8-9-21(11-22)18(17(14)20-16)12-4-2-1-3-5-12/h1-7,10-11,18,20H,8-9H2
InChIKeyWYZYJFRSDXHILR-UHFFFAOYSA-N
XLogP4.03
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
CID 143312711
6-bromo-1-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;methoxyethane
CID 143535879
3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 59597091
2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 12666884
(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-phenylmethanamine
CID 175080480
1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(2-methoxyethylamino)ethanone
CID 59597082
N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-N-(2-phenylethyl)formamide
CID 59014685
1-phenyl-2-pyrimidin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 91365347
methyl 6-bromo-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 66938266
6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol
CID 143312523
2-tert-butyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 118880821
(E)-N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-3-phenylprop-2-enamide
CID 11176897

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
The IUPAC name of 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde (CID 145496010) is 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde.
What is the SMILES notation for 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
The canonical SMILES for 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde is O=CN1CCc2c([nH]c3ccc(Br)cc23)C1c1ccccc1.
What is the InChIKey of 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
The InChIKey is WYZYJFRSDXHILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2O/c19-13-6-7-16-15(10-13)14-8-9-21(11-22)18(17(14)20-16)12-4-2-1-3-5-12/h1-7,10-11,18,20H,8-9H2.
What are the key properties of 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde?
6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde has a molecular weight of 355.24 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde is sourced from PubChem (CID 145496010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).