2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid

C13H12F3NO4 — CID 80571667

IUPAC2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)OCC(F)(F)F)c2ccccc21
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)7-21-12(20)17-6-8(5-11(18)19)9-3-1-2-4-10(9)17/h1-4,8H,5-7H2,(H,18,19)
InChIKeyGUSHHQGBMCLHCK-UHFFFAOYSA-N
MW303.24 g/mol
LogP2.76
Rot. Bonds3

About 2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid

2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid (PubChem CID 80571667) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid
PubChem CID80571667
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Name2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)OCC(F)(F)F)c2ccccc21
InChIInChI=1S/C13H12F3NO4/c14-13(15,16)7-21-12(20)17-6-8(5-11(18)19)9-3-1-2-4-10(9)17/h1-4,8H,5-7H2,(H,18,19)
InChIKeyGUSHHQGBMCLHCK-UHFFFAOYSA-N
XLogP2.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-aminoacetyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573375
2-(1-acetyl-2,3-dihydroindol-3-yl)acetic acid
CID 44720734
2-[1-(tert-butylcarbamoyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573957
2-[1-(4-amino-4-methylpentanoyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80572965
2-[1-(2-amino-3-methoxypropanoyl)-2,3-dihydroindol-3-yl]acetic acid
CID 81101850
2-[1-(2-amino-2-oxoethyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80578328
2-[1-(2-methylsulfonylacetyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573660
2-(1-pentanoyl-2,3-dihydroindol-3-yl)acetic acid
CID 79024077
2-[1-[2-(methylamino)propanoyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80573414
2-[1-[2-(aminomethyl)pentanoyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80572570
2-[1-(5-methyl-1H-pyrazole-4-carbonyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80571933
2-[1-(thiolane-3-carbonyl)-2,3-dihydroindol-3-yl]acetic acid
CID 80573955

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid (CID 80571667) is 2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid is O=C(O)CC1CN(C(=O)OCC(F)(F)F)c2ccccc21.
What is the InChIKey of 2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid?
The InChIKey is GUSHHQGBMCLHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c14-13(15,16)7-21-12(20)17-6-8(5-11(18)19)9-3-1-2-4-10(9)17/h1-4,8H,5-7H2,(H,18,19).
What are the key properties of 2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid?
2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid has a molecular weight of 303.24 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoroethoxycarbonyl)-2,3-dihydroindol-3-yl]acetic acid is sourced from PubChem (CID 80571667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).