1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid

C13H13F3N2O3 — CID 63227411

IUPAC1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N1C(=O)NCCC(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)5-6-17-12(21)18-9-4-2-1-3-8(9)7-10(18)11(19)20/h1-4,10H,5-7H2,(H,17,21)(H,19,20)
InChIKeyQPZOZUQSBCSRMW-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.16
Rot. Bonds3

About 1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid

1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid (PubChem CID 63227411) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
PubChem CID63227411
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2N1C(=O)NCCC(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c14-13(15,16)5-6-17-12(21)18-9-4-2-1-3-8(9)7-10(18)11(19)20/h1-4,10H,5-7H2,(H,17,21)(H,19,20)
InChIKeyQPZOZUQSBCSRMW-UHFFFAOYSA-N
XLogP2.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(3-cyclopropylpropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 104876622
1-[2-[ethyl(methyl)amino]ethylcarbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 62636188
1-[3-(dimethylamino)propylcarbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61190065
(2S)-1-(2-ethoxyethylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 61201079
(2S)-1-(2-methylprop-2-enylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 104940149
(2S)-1-[2-(2,2,2-trifluoroethylamino)acetyl]-2,3-dihydroindole-2-carboxylic acid
CID 79264391
(2S)-1-(2,3-dimethylbutylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 64599026
(2S)-1-(3-methylpentan-3-ylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid
CID 106330706
(2S)-1-(2-chloroacetyl)-2,3-dihydroindole-2-carboxylic acid
CID 70127349
(2S)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]-2,3-dihydroindole-2-carboxylic acid
CID 61206066
(2S)-2-N-methyl-1-N-(2-phenylethyl)-2,3-dihydroindole-1,2-dicarboxamide
CID 41232413
1-acetyl-2,3-dihydroindole-2-carboxylic acid
CID 10058771

Frequently Asked Questions

What is the IUPAC name of 1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid (CID 63227411) is 1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid is O=C(O)C1Cc2ccccc2N1C(=O)NCCC(F)(F)F.
What is the InChIKey of 1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is QPZOZUQSBCSRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c14-13(15,16)5-6-17-12(21)18-9-4-2-1-3-8(9)7-10(18)11(19)20/h1-4,10H,5-7H2,(H,17,21)(H,19,20).
What are the key properties of 1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid?
1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 302.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,3-trifluoropropylcarbamoyl)-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 63227411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).