2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate

C20H21F3N4O6 — CID 161285250

IUPAC2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate
SMILESNCC(=O)N1c2ccccc2CC1C1(C(=O)O)Nc2ccccc2N1.O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4O3.C2HF3O2.H2O/c19-10-16(23)22-14-8-4-1-5-11(14)9-15(22)18(17(24)25)20-12-6-2-3-7-13(12)21-18;3-2(4,5)1(6)7;/h1-8,15,20-21H,9-10,19H2,(H,24,25);(H,6,7);1H2
InChIKeyBUASXLWSBWPIKY-UHFFFAOYSA-N
MW470.40 g/mol
LogP1.03
Rot. Bonds3

About 2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate

2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate (PubChem CID 161285250) has the molecular formula C20H21F3N4O6 and a molecular weight of 470.40 g/mol. Its IUPAC name is 2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate.

Molecular Properties

Compound Name2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate
PubChem CID161285250
Molecular FormulaC20H21F3N4O6
Molecular Weight470.40 g/mol
Exact Mass470.14
IUPAC Name2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate
SMILESNCC(=O)N1c2ccccc2CC1C1(C(=O)O)Nc2ccccc2N1.O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18N4O3.C2HF3O2.H2O/c19-10-16(23)22-14-8-4-1-5-11(14)9-15(22)18(17(24)25)20-12-6-2-3-7-13(12)21-18;3-2(4,5)1(6)7;/h1-8,15,20-21H,9-10,19H2,(H,24,25);(H,6,7);1H2
InChIKeyBUASXLWSBWPIKY-UHFFFAOYSA-N
XLogP1.03
TPSA176.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate 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 2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate?
The IUPAC name of 2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate (CID 161285250) is 2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate.
What is the SMILES notation for 2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate?
The canonical SMILES for 2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate is NCC(=O)N1c2ccccc2CC1C1(C(=O)O)Nc2ccccc2N1.O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate?
The InChIKey is BUASXLWSBWPIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3.C2HF3O2.H2O/c19-10-16(23)22-14-8-4-1-5-11(14)9-15(22)18(17(24)25)20-12-6-2-3-7-13(12)21-18;3-2(4,5)1(6)7;/h1-8,15,20-21H,9-10,19H2,(H,24,25);(H,6,7);1H2.
What are the key properties of 2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate?
2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate has a molecular weight of 470.40 g/mol, XLogP of 1.03, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-1,3-dihydrobenzimidazole-2-carboxylic acid;2,2,2-trifluoroacetic acid;hydrate is sourced from PubChem (CID 161285250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).