1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H23NO5 — CID 119107505

IUPAC1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOc1ccc2c(CC(=O)N3C(C(=O)O)CC4CCCCC43)coc2c1
InChIInChI=1S/C20H23NO5/c1-25-14-6-7-15-13(11-26-18(15)10-14)9-19(22)21-16-5-3-2-4-12(16)8-17(21)20(23)24/h6-7,10-12,16-17H,2-5,8-9H2,1H3,(H,23,24)
InChIKeyKSSUAPXSYTWAHY-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.23
Rot. Bonds4

About 1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119107505) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119107505
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOc1ccc2c(CC(=O)N3C(C(=O)O)CC4CCCCC43)coc2c1
InChIInChI=1S/C20H23NO5/c1-25-14-6-7-15-13(11-26-18(15)10-14)9-19(22)21-16-5-3-2-4-12(16)8-17(21)20(23)24/h6-7,10-12,16-17H,2-5,8-9H2,1H3,(H,23,24)
InChIKeyKSSUAPXSYTWAHY-UHFFFAOYSA-N
XLogP3.23
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-cycloheptyl-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 2477196
cis-(1S,3R)-3-[[2-(6-methoxy-1-benzofuran-3-yl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120677153
2-(6-methoxy-1-benzofuran-3-yl)-1-[(4R)-4-methylazepan-1-yl]ethanone
CID 95138656
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 94487184
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 94487182
3-[(2R)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperidin-2-yl]propanoic acid
CID 97338925
(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167790991
1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169166
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 119411464
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 124611637
N-(2-amino-1-cyclohexylethyl)-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 119590691
1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 128984784

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119107505) is 1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is COc1ccc2c(CC(=O)N3C(C(=O)O)CC4CCCCC43)coc2c1.
What is the InChIKey of 1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KSSUAPXSYTWAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-25-14-6-7-15-13(11-26-18(15)10-14)9-19(22)21-16-5-3-2-4-12(16)8-17(21)20(23)24/h6-7,10-12,16-17H,2-5,8-9H2,1H3,(H,23,24).
What are the key properties of 1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119107505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).