1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H22ClNO2 — CID 66470754

IUPAC1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(c1ccccc1Cl)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C17H22ClNO2/c1-11(13-7-3-4-8-14(13)18)19-15-9-5-2-6-12(15)10-16(19)17(20)21/h3-4,7-8,11-12,15-16H,2,5-6,9-10H2,1H3,(H,20,21)
InChIKeyACKNHWVJILDXJD-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.12
Rot. Bonds3

About 1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66470754) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66470754
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(c1ccccc1Cl)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C17H22ClNO2/c1-11(13-7-3-4-8-14(13)18)19-15-9-5-2-6-12(15)10-16(19)17(20)21/h3-4,7-8,11-12,15-16H,2,5-6,9-10H2,1H3,(H,20,21)
InChIKeyACKNHWVJILDXJD-UHFFFAOYSA-N
XLogP4.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470556
1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041053
methyl 1-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55663595
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
(2R)-1-[1-(2-chlorophenyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922688
1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469736
1-octan-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471558
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 5018575
1-[1-(5-bromofuran-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 104654112
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
(2S,3aR,7aS)-1-[1-(2-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124696154
1-(1-propan-2-ylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470135

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66470754) is 1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(c1ccccc1Cl)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ACKNHWVJILDXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-11(13-7-3-4-8-14(13)18)19-15-9-5-2-6-12(15)10-16(19)17(20)21/h3-4,7-8,11-12,15-16H,2,5-6,9-10H2,1H3,(H,20,21).
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 307.82 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66470754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).