(2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid

C17H23NO3 — CID 61143505

IUPAC(2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCCCCC(CC)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C17H23NO3/c1-3-5-8-12(4-2)16(19)18-14-10-7-6-9-13(14)11-15(18)17(20)21/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3,(H,20,21)/t12?,15-/m0/s1
InChIKeyATDCEGUOZFUZHF-CVRLYYSRSA-N
MW289.37 g/mol
LogP3.25
Rot. Bonds6

About (2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid

(2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 61143505) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID61143505
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESCCCCC(CC)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C17H23NO3/c1-3-5-8-12(4-2)16(19)18-14-10-7-6-9-13(14)11-15(18)17(20)21/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3,(H,20,21)/t12?,15-/m0/s1
InChIKeyATDCEGUOZFUZHF-CVRLYYSRSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-aminopentanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 78967654
(2S)-1-[(2R)-2-aminopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 103870802
1-heptanoyl-2,3-dihydroindole-2-carboxylic acid
CID 43359818
1-(4-carboxy-2-methylbutanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 13105676
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 78967658
(2S)-1-(2-aminopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61160187
1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18457697
(2S)-1-[(2R,4R)-4-carboxy-2-methylpentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105688
(2S)-1-[(2R)-5-ethoxy-2-methyl-5-oxopentanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 13105695
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771
(2S)-1-[2-(aminomethyl)-3-methylbutanoyl]-2,3-dihydroindole-2-carboxylic acid
CID 65229510
2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120705864

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid (CID 61143505) is (2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid is CCCCC(CC)C(=O)N1c2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is ATDCEGUOZFUZHF-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-5-8-12(4-2)16(19)18-14-10-7-6-9-13(14)11-15(18)17(20)21/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3,(H,20,21)/t12?,15-/m0/s1.
What are the key properties of (2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-ethylhexanoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 61143505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).