3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one

C24H22BrN3O — CID 59597091

IUPAC3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILESNCCC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc2ccccc2c1
InChIInChI=1S/C24H22BrN3O/c25-18-7-8-21-20(14-18)19-10-12-28(22(29)9-11-26)24(23(19)27-21)17-6-5-15-3-1-2-4-16(15)13-17/h1-8,13-14,24,27H,9-12,26H2
InChIKeyAOQAGYPMCZXEPY-UHFFFAOYSA-N
MW448.36 g/mol
LogP4.91
Rot. Bonds3

About 3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one

3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one (PubChem CID 59597091) has the molecular formula C24H22BrN3O and a molecular weight of 448.36 g/mol. Its IUPAC name is 3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
PubChem CID59597091
Molecular FormulaC24H22BrN3O
Molecular Weight448.36 g/mol
Exact Mass447.09
IUPAC Name3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
SMILESNCCC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc2ccccc2c1
InChIInChI=1S/C24H22BrN3O/c25-18-7-8-21-20(14-18)19-10-12-28(22(29)9-11-26)24(23(19)27-21)17-6-5-15-3-1-2-4-16(15)13-17/h1-8,13-14,24,27H,9-12,26H2
InChIKeyAOQAGYPMCZXEPY-UHFFFAOYSA-N
XLogP4.91
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[1-(3-fluorophenyl)-6-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 59597096
tert-butyl N-[3-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxopropyl]carbamate
CID 59597149
1-[6-bromo-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(2-methoxyethylamino)ethanone
CID 59597082
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92734709
1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 46259329
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
(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-[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 10137169
ethyl 6-bromo-1-[4-[[2-(dimethylamino)ethyl-ethylamino]methyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143312846
3-methylbutyl 6-bromo-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
CID 59421552
1-[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-phenoxyethanone
CID 92730578

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The IUPAC name of 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) is 3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one.
What is the SMILES notation for 3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The canonical SMILES for 3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one is NCCC(=O)N1CCc2c([nH]c3ccc(Br)cc23)C1c1ccc2ccccc2c1.
What is the InChIKey of 3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
The InChIKey is AOQAGYPMCZXEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O/c25-18-7-8-21-20(14-18)19-10-12-28(22(29)9-11-26)24(23(19)27-21)17-6-5-15-3-1-2-4-16(15)13-17/h1-8,13-14,24,27H,9-12,26H2.
What are the key properties of 3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one?
3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one has a molecular weight of 448.36 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(6-bromo-1-naphthalen-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one is sourced from PubChem (CID 59597091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).