2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid

C21H18F2N2O4 — CID 69296403

IUPAC2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid
SMILESCN(C(=O)C1CC1)c1ccc(OCc2cc3c(F)cc(F)cc3n2C(=O)O)cc1
InChIInChI=1S/C21H18F2N2O4/c1-24(20(26)12-2-3-12)14-4-6-16(7-5-14)29-11-15-10-17-18(23)8-13(22)9-19(17)25(15)21(27)28/h4-10,12H,2-3,11H2,1H3,(H,27,28)
InChIKeyYBTXNLFEQHYHKP-UHFFFAOYSA-N
MW400.38 g/mol
LogP4.40
Rot. Bonds5

About 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid

2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid (PubChem CID 69296403) has the molecular formula C21H18F2N2O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid
PubChem CID69296403
Molecular FormulaC21H18F2N2O4
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid
SMILESCN(C(=O)C1CC1)c1ccc(OCc2cc3c(F)cc(F)cc3n2C(=O)O)cc1
InChIInChI=1S/C21H18F2N2O4/c1-24(20(26)12-2-3-12)14-4-6-16(7-5-14)29-11-15-10-17-18(23)8-13(22)9-19(17)25(15)21(27)28/h4-10,12H,2-3,11H2,1H3,(H,27,28)
InChIKeyYBTXNLFEQHYHKP-UHFFFAOYSA-N
XLogP4.40
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid?
The IUPAC name of 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid (CID 69296403) is 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid?
The canonical SMILES for 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid is CN(C(=O)C1CC1)c1ccc(OCc2cc3c(F)cc(F)cc3n2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid?
The InChIKey is YBTXNLFEQHYHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4/c1-24(20(26)12-2-3-12)14-4-6-16(7-5-14)29-11-15-10-17-18(23)8-13(22)9-19(17)25(15)21(27)28/h4-10,12H,2-3,11H2,1H3,(H,27,28).
What are the key properties of 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid?
2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid has a molecular weight of 400.38 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[cyclopropanecarbonyl(methyl)amino]phenoxy]methyl]-4,6-difluoroindole-1-carboxylic acid is sourced from PubChem (CID 69296403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).