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

C16H23NO3 — CID 66470950

IUPAC1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCc1ccc(CN2C(C(=O)O)CC3CCCCC32)o1
InChIInChI=1S/C16H23NO3/c1-2-12-7-8-13(20-12)10-17-14-6-4-3-5-11(14)9-15(17)16(18)19/h7-8,11,14-15H,2-6,9-10H2,1H3,(H,18,19)
InChIKeyPIKFQTDDMVPULS-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.06
Rot. Bonds4

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

1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66470950) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66470950
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCc1ccc(CN2C(C(=O)O)CC3CCCCC32)o1
InChIInChI=1S/C16H23NO3/c1-2-12-7-8-13(20-12)10-17-14-6-4-3-5-11(14)9-15(17)16(18)19/h7-8,11,14-15H,2-6,9-10H2,1H3,(H,18,19)
InChIKeyPIKFQTDDMVPULS-UHFFFAOYSA-N
XLogP3.06
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041202
1-[(5-methylfuran-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471331
1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122040964
1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346
(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678275
(2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143922
1-[(5-ethylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 65056029
(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144128
(2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124697538
1-octadecyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 163805410
1-nonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469098

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66470950) is 1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCc1ccc(CN2C(C(=O)O)CC3CCCCC32)o1.
What is the InChIKey of 1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PIKFQTDDMVPULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-2-12-7-8-13(20-12)10-17-14-6-4-3-5-11(14)9-15(17)16(18)19/h7-8,11,14-15H,2-6,9-10H2,1H3,(H,18,19).
What are the key properties of 1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66470950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).