1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone

C14H18BrNOS — CID 116549316

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone
SMILESO=C(Cc1sccc1Br)C1CC2CCCCC2N1
InChIInChI=1S/C14H18BrNOS/c15-10-5-6-18-14(10)8-13(17)12-7-9-3-1-2-4-11(9)16-12/h5-6,9,11-12,16H,1-4,7-8H2
InChIKeyDUTXYDSCHJEHQC-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.54
Rot. Bonds3

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone (PubChem CID 116549316) has the molecular formula C14H18BrNOS and a molecular weight of 328.28 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone
PubChem CID116549316
Molecular FormulaC14H18BrNOS
Molecular Weight328.28 g/mol
Exact Mass327.03
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone
SMILESO=C(Cc1sccc1Br)C1CC2CCCCC2N1
InChIInChI=1S/C14H18BrNOS/c15-10-5-6-18-14(10)8-13(17)12-7-9-3-1-2-4-11(9)16-12/h5-6,9,11-12,16H,1-4,7-8H2
InChIKeyDUTXYDSCHJEHQC-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(4-bromophenyl)ethanone
CID 116549280
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 116576070
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116549351
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116549371
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3,4-difluorophenyl)ethanone
CID 116549334
2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
CID 114969845
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-cyclobutylethanone
CID 116549195
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 119270995
2-(3-bromothiophen-2-yl)-1-(1-piperidin-4-ylpyrrolidin-2-yl)ethanone
CID 116559759
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone
CID 116585916
2-(3-bromothiophen-2-yl)-1-(5,6-dimethyl-1,4-dithian-2-yl)ethanone
CID 103344700
methyl 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)thiophene-2-carboxylate
CID 61259005

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone (CID 116549316) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone is O=C(Cc1sccc1Br)C1CC2CCCCC2N1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone?
The InChIKey is DUTXYDSCHJEHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNOS/c15-10-5-6-18-14(10)8-13(17)12-7-9-3-1-2-4-11(9)16-12/h5-6,9,11-12,16H,1-4,7-8H2.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone has a molecular weight of 328.28 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromothiophen-2-yl)ethanone is sourced from PubChem (CID 116549316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).