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

C20H23NO4 — CID 122041202

IUPAC1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1Cc1ccc(Oc2ccccc2)o1
InChIInChI=1S/C20H23NO4/c22-20(23)18-12-14-6-4-5-9-17(14)21(18)13-16-10-11-19(25-16)24-15-7-2-1-3-8-15/h1-3,7-8,10-11,14,17-18H,4-6,9,12-13H2,(H,22,23)
InChIKeyIBTFYPXUEZKNPZ-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.29
Rot. Bonds5

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

1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122041202) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122041202
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1Cc1ccc(Oc2ccccc2)o1
InChIInChI=1S/C20H23NO4/c22-20(23)18-12-14-6-4-5-9-17(14)21(18)13-16-10-11-19(25-16)24-15-7-2-1-3-8-15/h1-3,7-8,10-11,14,17-18H,4-6,9,12-13H2,(H,22,23)
InChIKeyIBTFYPXUEZKNPZ-UHFFFAOYSA-N
XLogP4.29
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-ethylfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470950
(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
(2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124682854
1-[(5-methylfuran-2-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471331
1-(pyridin-2-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471528
1-[(3-methoxynaphthalen-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041031
1-[(2-chloro-1-benzofuran-3-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041216
1-[[5-(4-fluoro-2-methylphenyl)furan-2-yl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122040964
(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678275
1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
(2S,3aR,7aS)-1-[(1-phenyltetrazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144052

Frequently Asked Questions

What is the IUPAC name of 1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122041202) is 1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1Cc1ccc(Oc2ccccc2)o1.
What is the InChIKey of 1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is IBTFYPXUEZKNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c22-20(23)18-12-14-6-4-5-9-17(14)21(18)13-16-10-11-19(25-16)24-15-7-2-1-3-8-15/h1-3,7-8,10-11,14,17-18H,4-6,9,12-13H2,(H,22,23).
What are the key properties of 1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-phenoxyfuran-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122041202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).