2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone

C15H19BrN2O — CID 82746670

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone
SMILESNc1ccc(Br)c(C(=O)N2CCC3CCCCC32)c1
InChIInChI=1S/C15H19BrN2O/c16-13-6-5-11(17)9-12(13)15(19)18-8-7-10-3-1-2-4-14(10)18/h5-6,9-10,14H,1-4,7-8,17H2
InChIKeyUESRXIIEIRIIQK-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.44
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone (PubChem CID 82746670) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone
PubChem CID82746670
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone
SMILESNc1ccc(Br)c(C(=O)N2CCC3CCCCC32)c1
InChIInChI=1S/C15H19BrN2O/c16-13-6-5-11(17)9-12(13)15(19)18-8-7-10-3-1-2-4-14(10)18/h5-6,9-10,14H,1-4,7-8,17H2
InChIKeyUESRXIIEIRIIQK-UHFFFAOYSA-N
XLogP3.44
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromo-5-sulfanylphenyl)methanone
CID 107036666
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-bromo-5-methylphenyl)methanone
CID 81109880
(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 113281253
(5-amino-2-bromophenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 62122988
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3,5-diaminophenyl)methanone
CID 82747271
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(5-amino-2,3-dichlorophenyl)methanone
CID 107186081
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2-amino-4-methylphenyl)methanone
CID 82753533
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-pyridinyl)methanone
CID 82747718
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841864
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-bromofuran-3-yl)methanone
CID 106854446
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(6-amino-1,3-benzodioxol-5-yl)methanone
CID 103543333

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone (CID 82746670) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone is Nc1ccc(Br)c(C(=O)N2CCC3CCCCC32)c1.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone?
The InChIKey is UESRXIIEIRIIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c16-13-6-5-11(17)9-12(13)15(19)18-8-7-10-3-1-2-4-14(10)18/h5-6,9-10,14H,1-4,7-8,17H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone has a molecular weight of 323.23 g/mol, XLogP of 3.44, 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-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone is sourced from PubChem (CID 82746670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).