2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone

C15H17BrN2O3 — CID 82752359

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone
SMILESO=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCC2CCCCC21
InChIInChI=1S/C15H17BrN2O3/c16-12-6-5-11(9-14(12)18(20)21)15(19)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8H2
InChIKeyRXCGSCCFRPDJIN-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.76
Rot. Bonds2

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone (PubChem CID 82752359) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone
PubChem CID82752359
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone
SMILESO=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCC2CCCCC21
InChIInChI=1S/C15H17BrN2O3/c16-12-6-5-11(9-14(12)18(20)21)15(19)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8H2
InChIKeyRXCGSCCFRPDJIN-UHFFFAOYSA-N
XLogP3.76
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromo-3-nitrophenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116634438
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841864
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-chloro-2-nitrophenyl)methanone
CID 82752358
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3,5-dinitrophenyl)methanone
CID 7034399
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[4-(2-methoxyethylamino)-3-nitrophenyl]methanone
CID 9489586
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 43594822
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone
CID 82746670
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-fluoro-4-nitrophenyl)methanone
CID 62682006
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl]-(4-hydroxy-3-nitrophenyl)methanone
CID 124568027
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazin-4-yl-(4-hydroxy-3-nitrophenyl)methanone
CID 122138826
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone
CID 82752954

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone (CID 82752359) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone is O=C(c1ccc(Br)c([N+](=O)[O-])c1)N1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone?
The InChIKey is RXCGSCCFRPDJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c16-12-6-5-11(9-14(12)18(20)21)15(19)17-8-7-10-3-1-2-4-13(10)17/h5-6,9-10,13H,1-4,7-8H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone has a molecular weight of 353.22 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone is sourced from PubChem (CID 82752359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).