1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one

C11H14BrNO — CID 131030660

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one
SMILESO=C(C#CBr)N1CCC2CCCCC21
InChIInChI=1S/C11H14BrNO/c12-7-5-11(14)13-8-6-9-3-1-2-4-10(9)13/h9-10H,1-4,6,8H2
InChIKeyURBIWPVTDGSEEU-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.13
Rot. Bonds

About 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one (PubChem CID 131030660) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one
PubChem CID131030660
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one
SMILESO=C(C#CBr)N1CCC2CCCCC21
InChIInChI=1S/C11H14BrNO/c12-7-5-11(14)13-8-6-9-3-1-2-4-10(9)13/h9-10H,1-4,6,8H2
InChIKeyURBIWPVTDGSEEU-UHFFFAOYSA-N
XLogP2.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one with MolForge

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Launch Full Analysis

Related Compounds

(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl chloride
CID 93494912
[4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)cyclohexyl]-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methanone
CID 171722445
N-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 115599234
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 70398798
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-sulfanylthiophen-2-yl)methanone
CID 107033688
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
3-[2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl(ethyl)amino]butanoic acid
CID 82749686
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 82747297
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-hydroxypentan-1-one
CID 82753304
2-hydroxyethyl 2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 82753440
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43406528

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one (CID 131030660) is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one is O=C(C#CBr)N1CCC2CCCCC21.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one?
The InChIKey is URBIWPVTDGSEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c12-7-5-11(14)13-8-6-9-3-1-2-4-10(9)13/h9-10H,1-4,6,8H2.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one?
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one has a molecular weight of 256.14 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromoprop-2-yn-1-one is sourced from PubChem (CID 131030660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).