1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H25F2NO4 — CID 122041140

IUPAC1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCOc1cc(CN2C(C(=O)O)CC3CCCCC32)ccc1OC(F)F
InChIInChI=1S/C19H25F2NO4/c1-2-25-17-9-12(7-8-16(17)26-19(20)21)11-22-14-6-4-3-5-13(14)10-15(22)18(23)24/h7-9,13-15,19H,2-6,10-11H2,1H3,(H,23,24)
InChIKeyXUWPJRCNAZHQNH-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.90
Rot. Bonds7

About 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122041140) has the molecular formula C19H25F2NO4 and a molecular weight of 369.41 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122041140
Molecular FormulaC19H25F2NO4
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCOc1cc(CN2C(C(=O)O)CC3CCCCC32)ccc1OC(F)F
InChIInChI=1S/C19H25F2NO4/c1-2-25-17-9-12(7-8-16(17)26-19(20)21)11-22-14-6-4-3-5-13(14)10-15(22)18(23)24/h7-9,13-15,19H,2-6,10-11H2,1H3,(H,23,24)
InChIKeyXUWPJRCNAZHQNH-UHFFFAOYSA-N
XLogP3.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122041140) is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCOc1cc(CN2C(C(=O)O)CC3CCCCC32)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is XUWPJRCNAZHQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2NO4/c1-2-25-17-9-12(7-8-16(17)26-19(20)21)11-22-14-6-4-3-5-13(14)10-15(22)18(23)24/h7-9,13-15,19H,2-6,10-11H2,1H3,(H,23,24).
What are the key properties of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 369.41 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122041140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).