1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C21H24FNO3 — CID 122040964

IUPAC1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cc(F)ccc1-c1ccc(CN2C(C(=O)O)CC3CCCCC32)o1
InChIInChI=1S/C21H24FNO3/c1-13-10-15(22)6-8-17(13)20-9-7-16(26-20)12-23-18-5-3-2-4-14(18)11-19(23)21(24)25/h6-10,14,18-19H,2-5,11-12H2,1H3,(H,24,25)
InChIKeyMFHRCSGPVJWTOM-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.61
Rot. Bonds4

About 1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122040964) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122040964
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cc(F)ccc1-c1ccc(CN2C(C(=O)O)CC3CCCCC32)o1
InChIInChI=1S/C21H24FNO3/c1-13-10-15(22)6-8-17(13)20-9-7-16(26-20)12-23-18-5-3-2-4-14(18)11-19(23)21(24)25/h6-10,14,18-19H,2-5,11-12H2,1H3,(H,24,25)
InChIKeyMFHRCSGPVJWTOM-UHFFFAOYSA-N
XLogP4.61
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122040964) is 1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1cc(F)ccc1-c1ccc(CN2C(C(=O)O)CC3CCCCC32)o1.
What is the InChIKey of 1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is MFHRCSGPVJWTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-13-10-15(22)6-8-17(13)20-9-7-16(26-20)12-23-18-5-3-2-4-14(18)11-19(23)21(24)25/h6-10,14,18-19H,2-5,11-12H2,1H3,(H,24,25).
What are the key properties of 1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 357.43 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122040964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).