(2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine

C15H18Cl2F3N3O3 — CID 67572211

IUPAC(2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine
SMILESCC[C@H](N)C(=O)N1c2cc(Cl)c(Cl)cc2C[C@H]1C(=O)O.NCC(F)(F)F
InChIInChI=1S/C13H14Cl2N2O3.C2H4F3N/c1-2-9(16)12(18)17-10-5-8(15)7(14)3-6(10)4-11(17)13(19)20;3-2(4,5)1-6/h3,5,9,11H,2,4,16H2,1H3,(H,19,20);1,6H2/t9-,11-;/m0./s1
InChIKeyQILAWRCVKOGTMA-ROLPUNSJSA-N
MW416.23 g/mol
LogP2.58
Rot. Bonds3

About (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine

(2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine (PubChem CID 67572211) has the molecular formula C15H18Cl2F3N3O3 and a molecular weight of 416.23 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine
PubChem CID67572211
Molecular FormulaC15H18Cl2F3N3O3
Molecular Weight416.23 g/mol
Exact Mass415.07
IUPAC Name(2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine
SMILESCC[C@H](N)C(=O)N1c2cc(Cl)c(Cl)cc2C[C@H]1C(=O)O.NCC(F)(F)F
InChIInChI=1S/C13H14Cl2N2O3.C2H4F3N/c1-2-9(16)12(18)17-10-5-8(15)7(14)3-6(10)4-11(17)13(19)20;3-2(4,5)1-6/h3,5,9,11H,2,4,16H2,1H3,(H,19,20);1,6H2/t9-,11-;/m0./s1
InChIKeyQILAWRCVKOGTMA-ROLPUNSJSA-N
XLogP2.58
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.23
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine?
The IUPAC name of (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine (CID 67572211) is (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine.
What is the SMILES notation for (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine?
The canonical SMILES for (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine is CC[C@H](N)C(=O)N1c2cc(Cl)c(Cl)cc2C[C@H]1C(=O)O.NCC(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine?
The InChIKey is QILAWRCVKOGTMA-ROLPUNSJSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3.C2H4F3N/c1-2-9(16)12(18)17-10-5-8(15)7(14)3-6(10)4-11(17)13(19)20;3-2(4,5)1-6/h3,5,9,11H,2,4,16H2,1H3,(H,19,20);1,6H2/t9-,11-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine?
(2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine has a molecular weight of 416.23 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-2,3-dihydroindole-2-carboxylic acid;2,2,2-trifluoroethanamine is sourced from PubChem (CID 67572211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).