1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid

C13H13F3N2O4 — CID 172687576

IUPAC1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCc2ccc(C(N)=O)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12N2O2.C2HF3O2/c1-7(14)13-5-4-8-2-3-9(11(12)15)6-10(8)13;3-2(4,5)1(6)7/h2-3,6H,4-5H2,1H3,(H2,12,15);(H,6,7)
InChIKeyBFWZXMZTXOHFSC-UHFFFAOYSA-N
MW318.25 g/mol
LogP1.33
Rot. Bonds1

About 1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid

1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 172687576) has the molecular formula C13H13F3N2O4 and a molecular weight of 318.25 g/mol. Its IUPAC name is 1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID172687576
Molecular FormulaC13H13F3N2O4
Molecular Weight318.25 g/mol
Exact Mass318.08
IUPAC Name1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(=O)N1CCc2ccc(C(N)=O)cc21.O=C(O)C(F)(F)F
InChIInChI=1S/C11H12N2O2.C2HF3O2/c1-7(14)13-5-4-8-2-3-9(11(12)15)6-10(8)13;3-2(4,5)1(6)7/h2-3,6H,4-5H2,1H3,(H2,12,15);(H,6,7)
InChIKeyBFWZXMZTXOHFSC-UHFFFAOYSA-N
XLogP1.33
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-acetyl-2,3-dihydroindole-6-carboxylic acid
CID 82609550
1-methylsulfonyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid
CID 162309885
methyl 6-carbamoyl-2,3-dihydroindole-1-carboxylate
CID 22382719
1-[(2S)-2-aminopropanoyl]-2,3-dihydroindole-6-carboxylic acid
CID 113382385
1-[6-(morpholine-4-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 53014605
1-[6-(4-methylpiperidine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 53014603
(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid
CID 70687221
1-(2-pyridin-4-ylacetyl)-2,3-dihydroindole-6-carboxamide
CID 22382483
1-(2-aminobutanoyl)-2,3-dihydroindole-6-carboxylic acid
CID 113382387
1-[5-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 73012338
1-(6-isocyano-2,3-dihydroindol-1-yl)ethanone
CID 59468783
1-(1-acetyl-2,3-dihydroindol-6-yl)cyclopropane-1-carboxylic acid
CID 117364823

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid (CID 172687576) is 1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid is CC(=O)N1CCc2ccc(C(N)=O)cc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BFWZXMZTXOHFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C2HF3O2/c1-7(14)13-5-4-8-2-3-9(11(12)15)6-10(8)13;3-2(4,5)1(6)7/h2-3,6H,4-5H2,1H3,(H2,12,15);(H,6,7).
What are the key properties of 1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid?
1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 318.25 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2,3-dihydroindole-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172687576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).