1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid

C26H27FN2O5 — CID 71730993

IUPAC1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid
SMILESCC(CC(=O)N1CCC(=O)C2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)o3)c12
InChIInChI=1S/C26H27FN2O5/c1-14(17-13-28-18-6-2-4-15(24(17)18)21-8-9-22(27)34-21)12-23(31)29-11-10-20(30)25-16(26(32)33)5-3-7-19(25)29/h2,4,6,8-9,13-14,16,19,25,28H,3,5,7,10-12H2,1H3,(H,32,33)
InChIKeyPCPMXRGVLGKNPW-UHFFFAOYSA-N
MW466.51 g/mol
LogP4.73
Rot. Bonds5

About 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid

1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid (PubChem CID 71730993) has the molecular formula C26H27FN2O5 and a molecular weight of 466.51 g/mol. Its IUPAC name is 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid
PubChem CID71730993
Molecular FormulaC26H27FN2O5
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid
SMILESCC(CC(=O)N1CCC(=O)C2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)o3)c12
InChIInChI=1S/C26H27FN2O5/c1-14(17-13-28-18-6-2-4-15(24(17)18)21-8-9-22(27)34-21)12-23(31)29-11-10-20(30)25-16(26(32)33)5-3-7-19(25)29/h2,4,6,8-9,13-14,16,19,25,28H,3,5,7,10-12H2,1H3,(H,32,33)
InChIKeyPCPMXRGVLGKNPW-UHFFFAOYSA-N
XLogP4.73
TPSA103.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid?
The IUPAC name of 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid (CID 71730993) is 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid?
The canonical SMILES for 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid is CC(CC(=O)N1CCC(=O)C2C(C(=O)O)CCCC21)c1c[nH]c2cccc(-c3ccc(F)o3)c12.
What is the InChIKey of 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid?
The InChIKey is PCPMXRGVLGKNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O5/c1-14(17-13-28-18-6-2-4-15(24(17)18)21-8-9-22(27)34-21)12-23(31)29-11-10-20(30)25-16(26(32)33)5-3-7-19(25)29/h2,4,6,8-9,13-14,16,19,25,28H,3,5,7,10-12H2,1H3,(H,32,33).
What are the key properties of 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid?
1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid has a molecular weight of 466.51 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(5-fluorofuran-2-yl)-1H-indol-3-yl]butanoyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydroquinoline-5-carboxylic acid is sourced from PubChem (CID 71730993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).