(2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid

C17H17Cl2F6N3O4 — CID 20716529

IUPAC(2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)N1c2cc(Cl)c(Cl)cc2C[C@H]1C(=O)NCC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16Cl2F3N3O2.C2HF3O2/c1-2-10(21)14(25)23-11-5-9(17)8(16)3-7(11)4-12(23)13(24)22-6-15(18,19)20;3-2(4,5)1(6)7/h3,5,10,12H,2,4,6,21H2,1H3,(H,22,24);(H,6,7)/t10-,12-;/m0./s1
InChIKeyDCCMZPMOWUWFIO-JGAZGGJJSA-N
MW512.23 g/mol
LogP3.30
Rot. Bonds4

About (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 20716529) has the molecular formula C17H17Cl2F6N3O4 and a molecular weight of 512.23 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID20716529
Molecular FormulaC17H17Cl2F6N3O4
Molecular Weight512.23 g/mol
Exact Mass511.05
IUPAC Name(2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(=O)N1c2cc(Cl)c(Cl)cc2C[C@H]1C(=O)NCC(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16Cl2F3N3O2.C2HF3O2/c1-2-10(21)14(25)23-11-5-9(17)8(16)3-7(11)4-12(23)13(24)22-6-15(18,19)20;3-2(4,5)1(6)7/h3,5,10,12H,2,4,6,21H2,1H3,(H,22,24);(H,6,7)/t10-,12-;/m0./s1
InChIKeyDCCMZPMOWUWFIO-JGAZGGJJSA-N
XLogP3.30
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.23
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 20716529) is (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid is CC[C@H](N)C(=O)N1c2cc(Cl)c(Cl)cc2C[C@H]1C(=O)NCC(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DCCMZPMOWUWFIO-JGAZGGJJSA-N. The full InChI is InChI=1S/C15H16Cl2F3N3O2.C2HF3O2/c1-2-10(21)14(25)23-11-5-9(17)8(16)3-7(11)4-12(23)13(24)22-6-15(18,19)20;3-2(4,5)1(6)7/h3,5,10,12H,2,4,6,21H2,1H3,(H,22,24);(H,6,7)/t10-,12-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S)-1-[(2S)-2-aminobutanoyl]-5,6-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 512.23 g/mol, XLogP of 3.30, 4 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-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20716529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).