1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid

C19H17F2NO4 — CID 120691751

IUPAC1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)CCc2ccc(OC(F)F)cc2)c2ccccc21
InChIInChI=1S/C19H17F2NO4/c20-19(21)26-13-8-5-12(6-9-13)7-10-17(23)22-11-15(18(24)25)14-3-1-2-4-16(14)22/h1-6,8-9,15,19H,7,10-11H2,(H,24,25)
InChIKeyOUMRGLVRDDKWBC-UHFFFAOYSA-N
MW361.34 g/mol
LogP3.44
Rot. Bonds6

About 1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid

1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 120691751) has the molecular formula C19H17F2NO4 and a molecular weight of 361.34 g/mol. Its IUPAC name is 1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID120691751
Molecular FormulaC19H17F2NO4
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Name1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)CCc2ccc(OC(F)F)cc2)c2ccccc21
InChIInChI=1S/C19H17F2NO4/c20-19(21)26-13-8-5-12(6-9-13)7-10-17(23)22-11-15(18(24)25)14-3-1-2-4-16(14)22/h1-6,8-9,15,19H,7,10-11H2,(H,24,25)
InChIKeyOUMRGLVRDDKWBC-UHFFFAOYSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691713
(3S)-1-[3-(3-methoxyphenyl)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 124609743
1-(3-thiophen-3-ylpropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691292
1-(3-ethoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564008
1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565144
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
1-[3-[4-(difluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119166789
1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565125
1-(5-aminohexanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 82851509
1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691460
1-[3-(4-methoxyphenyl)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691427
1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80562954

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid (CID 120691751) is 1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid is O=C(O)C1CN(C(=O)CCc2ccc(OC(F)F)cc2)c2ccccc21.
What is the InChIKey of 1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is OUMRGLVRDDKWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO4/c20-19(21)26-13-8-5-12(6-9-13)7-10-17(23)22-11-15(18(24)25)14-3-1-2-4-16(14)22/h1-6,8-9,15,19H,7,10-11H2,(H,24,25).
What are the key properties of 1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid?
1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 361.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 120691751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).