(2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid

C13H14Cl2N2O3 — CID 20716511

IUPAC(2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid
SMILESCC[C@H](N)C(=O)N1c2ccc(Cl)c(Cl)c2C[C@@H]1C(=O)O
InChIInChI=1S/C13H14Cl2N2O3/c1-2-8(16)12(18)17-9-4-3-7(14)11(15)6(9)5-10(17)13(19)20/h3-4,8,10H,2,5,16H2,1H3,(H,19,20)/t8-,10+/m0/s1
InChIKeyMZPVSDADVCGXCW-WCBMZHEXSA-N
MW317.17 g/mol
LogP2.07
Rot. Bonds3

About (2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid

(2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid (PubChem CID 20716511) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid
PubChem CID20716511
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name(2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid
SMILESCC[C@H](N)C(=O)N1c2ccc(Cl)c(Cl)c2C[C@@H]1C(=O)O
InChIInChI=1S/C13H14Cl2N2O3/c1-2-8(16)12(18)17-9-4-3-7(14)11(15)6(9)5-10(17)13(19)20/h3-4,8,10H,2,5,16H2,1H3,(H,19,20)/t8-,10+/m0/s1
InChIKeyMZPVSDADVCGXCW-WCBMZHEXSA-N
XLogP2.07
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid (CID 20716511) is (2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid is CC[C@H](N)C(=O)N1c2ccc(Cl)c(Cl)c2C[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is MZPVSDADVCGXCW-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-2-8(16)12(18)17-9-4-3-7(14)11(15)6(9)5-10(17)13(19)20/h3-4,8,10H,2,5,16H2,1H3,(H,19,20)/t8-,10+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid?
(2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 317.17 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 20716511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).