2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C18H23BrN2O — CID 119327919

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CC2CCCCC2N1)N1CCc2cccc(Br)c2C1
InChIInChI=1S/C18H23BrN2O/c19-15-6-3-5-12-8-9-21(11-14(12)15)18(22)17-10-13-4-1-2-7-16(13)20-17/h3,5-6,13,16-17,20H,1-2,4,7-11H2
InChIKeyLCAAJVGEIVOYCX-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.25
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 119327919) has the molecular formula C18H23BrN2O and a molecular weight of 363.30 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID119327919
Molecular FormulaC18H23BrN2O
Molecular Weight363.30 g/mol
Exact Mass362.10
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(C1CC2CCCCC2N1)N1CCc2cccc(Br)c2C1
InChIInChI=1S/C18H23BrN2O/c19-15-6-3-5-12-8-9-21(11-14(12)15)18(22)17-10-13-4-1-2-7-16(13)20-17/h3,5-6,13,16-17,20H,1-2,4,7-11H2
InChIKeyLCAAJVGEIVOYCX-UHFFFAOYSA-N
XLogP3.25
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Launch Full Analysis

Related Compounds

(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 119327935
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-2-ylmethanone
CID 119312734
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,6-difluorobenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119307949
2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperazin-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone;dihydrochloride
CID 119857318
1-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone
CID 119791286
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(6-fluoro-2,3-dihydroindol-1-yl)methanone;hydrochloride
CID 119310101
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-methyl-1,4-diazepan-1-yl)methanone
CID 43209381
(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 96999767
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-(3-methylphenyl)piperazine-1-carboxamide;hydrochloride
CID 119313008
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 119270995
(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-3-ylmethanone
CID 119312758

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 119327919) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(C1CC2CCCCC2N1)N1CCc2cccc(Br)c2C1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is LCAAJVGEIVOYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O/c19-15-6-3-5-12-8-9-21(11-14(12)15)18(22)17-10-13-4-1-2-7-16(13)20-17/h3,5-6,13,16-17,20H,1-2,4,7-11H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 363.30 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 119327919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).