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

C15H17BrClNO — CID 103841864

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Br)c1)N1CCC2CCCCC21
InChIInChI=1S/C15H17BrClNO/c16-12-9-11(5-6-13(12)17)15(19)18-8-7-10-3-1-2-4-14(10)18/h5-6,9-10,14H,1-4,7-8H2
InChIKeyDWFIDOWMLOVANM-UHFFFAOYSA-N
MW342.66 g/mol
LogP4.51
Rot. Bonds1

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

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone (PubChem CID 103841864) has the molecular formula C15H17BrClNO and a molecular weight of 342.66 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone
PubChem CID103841864
Molecular FormulaC15H17BrClNO
Molecular Weight342.66 g/mol
Exact Mass341.02
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone
SMILESO=C(c1ccc(Cl)c(Br)c1)N1CCC2CCCCC21
InChIInChI=1S/C15H17BrClNO/c16-12-9-11(5-6-13(12)17)15(19)18-8-7-10-3-1-2-4-14(10)18/h5-6,9-10,14H,1-4,7-8H2
InChIKeyDWFIDOWMLOVANM-UHFFFAOYSA-N
XLogP4.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.66
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

(3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 107999426
(3-bromo-4-chlorophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103841523
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-bromo-3-nitrophenyl)methanone
CID 82752359
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(3-chloro-4-hydroxyphenyl)methanone
CID 43422703
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(2,6-dichloro-4-pyridinyl)methanone
CID 78989284
(4-chloro-3-piperidin-1-ylsulfonylphenyl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47063019
(3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 103841917
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5,6-dichloro-3-pyridinyl)methanone
CID 78989235
(3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107993546
3-[1-(3-bromo-4-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 107997829
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone (CID 103841864) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone is O=C(c1ccc(Cl)c(Br)c1)N1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone?
The InChIKey is DWFIDOWMLOVANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO/c16-12-9-11(5-6-13(12)17)15(19)18-8-7-10-3-1-2-4-14(10)18/h5-6,9-10,14H,1-4,7-8H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone has a molecular weight of 342.66 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone is sourced from PubChem (CID 103841864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).