(2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid

C19H24Cl2F3N3O4 — CID 70153654

IUPAC(2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)[C@H]1Cc2c(ccc(Cl)c2Cl)N1C(=O)[C@@H](N)CC.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23Cl2N3O2.C2HF3O2/c1-3-5-8-21-16(23)14-9-10-13(7-6-11(18)15(10)19)22(14)17(24)12(20)4-2;3-2(4,5)1(6)7/h6-7,12,14H,3-5,8-9,20H2,1-2H3,(H,21,23);(H,6,7)/t12-,14+;/m0./s1
InChIKeyWABXALRMIMUCRU-DSHXVJGRSA-N
MW486.32 g/mol
LogP3.54
Rot. Bonds6

About (2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid

(2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 70153654) has the molecular formula C19H24Cl2F3N3O4 and a molecular weight of 486.32 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID70153654
Molecular FormulaC19H24Cl2F3N3O4
Molecular Weight486.32 g/mol
Exact Mass485.11
IUPAC Name(2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)[C@H]1Cc2c(ccc(Cl)c2Cl)N1C(=O)[C@@H](N)CC.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23Cl2N3O2.C2HF3O2/c1-3-5-8-21-16(23)14-9-10-13(7-6-11(18)15(10)19)22(14)17(24)12(20)4-2;3-2(4,5)1(6)7/h6-7,12,14H,3-5,8-9,20H2,1-2H3,(H,21,23);(H,6,7)/t12-,14+;/m0./s1
InChIKeyWABXALRMIMUCRU-DSHXVJGRSA-N
XLogP3.54
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 70153654) is (2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid is CCCCNC(=O)[C@H]1Cc2c(ccc(Cl)c2Cl)N1C(=O)[C@@H](N)CC.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WABXALRMIMUCRU-DSHXVJGRSA-N. The full InChI is InChI=1S/C17H23Cl2N3O2.C2HF3O2/c1-3-5-8-21-16(23)14-9-10-13(7-6-11(18)15(10)19)22(14)17(24)12(20)4-2;3-2(4,5)1(6)7/h6-7,12,14H,3-5,8-9,20H2,1-2H3,(H,21,23);(H,6,7)/t12-,14+;/m0./s1.
What are the key properties of (2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 486.32 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-aminobutanoyl]-N-butyl-4,5-dichloro-2,3-dihydroindole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70153654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).