1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C12H17Cl2NO2 — CID 79172670

IUPAC1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CC(Cl)=CCl
InChIInChI=1S/C12H17Cl2NO2/c13-6-9(14)7-15-10-4-2-1-3-8(10)5-11(15)12(16)17/h6,8,10-11H,1-5,7H2,(H,16,17)
InChIKeyIEYQPAQAHHLYCR-UHFFFAOYSA-N
MW278.18 g/mol
LogP3.02
Rot. Bonds3

About 1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 79172670) has the molecular formula C12H17Cl2NO2 and a molecular weight of 278.18 g/mol. Its IUPAC name is 1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID79172670
Molecular FormulaC12H17Cl2NO2
Molecular Weight278.18 g/mol
Exact Mass277.06
IUPAC Name1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CC(Cl)=CCl
InChIInChI=1S/C12H17Cl2NO2/c13-6-9(14)7-15-10-4-2-1-3-8(10)5-11(15)12(16)17/h6,8,10-11H,1-5,7H2,(H,16,17)
InChIKeyIEYQPAQAHHLYCR-UHFFFAOYSA-N
XLogP3.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aS,7aR)-1-[2-(cycloheptylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118272
1-[2-(methylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471527
(2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125119012
1-(2-methylidenebutyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469313
1-(2-oxo-2-piperidin-1-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470917
(2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149638
1-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469297
(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678275
1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
(2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124778260
1-(2-methylsulfonylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470309

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 79172670) is 1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1CC(Cl)=CCl.
What is the InChIKey of 1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is IEYQPAQAHHLYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO2/c13-6-9(14)7-15-10-4-2-1-3-8(10)5-11(15)12(16)17/h6,8,10-11H,1-5,7H2,(H,16,17).
What are the key properties of 1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 278.18 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichloroprop-2-enyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 79172670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).