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

C20H22FNO3 — CID 122041176

IUPAC1-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1Cc1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C20H22FNO3/c21-15-7-5-13(6-8-15)19-10-9-16(25-19)12-22-17-4-2-1-3-14(17)11-18(22)20(23)24/h5-10,14,17-18H,1-4,11-12H2,(H,23,24)
InChIKeyKHHRUFCKGUPURP-UHFFFAOYSA-N
MW343.40 g/mol
LogP4.30
Rot. Bonds4

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

1-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122041176) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122041176
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name1-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1Cc1ccc(-c2ccc(F)cc2)o1
InChIInChI=1S/C20H22FNO3/c21-15-7-5-13(6-8-15)19-10-9-16(25-19)12-22-17-4-2-1-3-14(17)11-18(22)20(23)24/h5-10,14,17-18H,1-4,11-12H2,(H,23,24)
InChIKeyKHHRUFCKGUPURP-UHFFFAOYSA-N
XLogP4.30
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122041176) is 1-[[5-(4-fluorophenyl)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-fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1Cc1ccc(-c2ccc(F)cc2)o1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KHHRUFCKGUPURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c21-15-7-5-13(6-8-15)19-10-9-16(25-19)12-22-17-4-2-1-3-14(17)11-18(22)20(23)24/h5-10,14,17-18H,1-4,11-12H2,(H,23,24).
What are the key properties of 1-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 343.40 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122041176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).