(2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide

C15H16Cl2F3N3O2 — CID 20716527

IUPAC(2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
SMILESCC[C@H](N)C(=O)N1c2ccc(Cl)c(Cl)c2C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C15H16Cl2F3N3O2/c1-2-9(21)14(25)23-10-4-3-8(16)12(17)7(10)5-11(23)13(24)22-6-15(18,19)20/h3-4,9,11H,2,5-6,21H2,1H3,(H,22,24)/t9-,11-/m0/s1
InChIKeyXMBWHNRDJWPBNK-ONGXEEELSA-N
MW398.21 g/mol
LogP2.67
Rot. Bonds4

About (2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide

(2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide (PubChem CID 20716527) has the molecular formula C15H16Cl2F3N3O2 and a molecular weight of 398.21 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
PubChem CID20716527
Molecular FormulaC15H16Cl2F3N3O2
Molecular Weight398.21 g/mol
Exact Mass397.06
IUPAC Name(2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide
SMILESCC[C@H](N)C(=O)N1c2ccc(Cl)c(Cl)c2C[C@H]1C(=O)NCC(F)(F)F
InChIInChI=1S/C15H16Cl2F3N3O2/c1-2-9(21)14(25)23-10-4-3-8(16)12(17)7(10)5-11(23)13(24)22-6-15(18,19)20/h3-4,9,11H,2,5-6,21H2,1H3,(H,22,24)/t9-,11-/m0/s1
InChIKeyXMBWHNRDJWPBNK-ONGXEEELSA-N
XLogP2.67
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide (CID 20716527) is (2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide is CC[C@H](N)C(=O)N1c2ccc(Cl)c(Cl)c2C[C@H]1C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
The InChIKey is XMBWHNRDJWPBNK-ONGXEEELSA-N. The full InChI is InChI=1S/C15H16Cl2F3N3O2/c1-2-9(21)14(25)23-10-4-3-8(16)12(17)7(10)5-11(23)13(24)22-6-15(18,19)20/h3-4,9,11H,2,5-6,21H2,1H3,(H,22,24)/t9-,11-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide?
(2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide has a molecular weight of 398.21 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-aminobutanoyl]-4,5-dichloro-N-(2,2,2-trifluoroethyl)-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 20716527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).