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1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H22BrNO4 — CID 119169166

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOc1ccc(Br)cc1CC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C18H22BrNO4/c1-24-16-7-6-13(19)8-12(16)10-17(21)20-14-5-3-2-4-11(14)9-15(20)18(22)23/h6-8,11,14-15H,2-5,9-10H2,1H3,(H,22,23)
InChIKeyVSVKKLFQTPTOSX-UHFFFAOYSA-N
MW396.28 g/mol
LogP3.24
Rot. Bonds4

About 1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169166) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169166
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOc1ccc(Br)cc1CC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C18H22BrNO4/c1-24-16-7-6-13(19)8-12(16)10-17(21)20-14-5-3-2-4-11(14)9-15(20)18(22)23/h6-8,11,14-15H,2-5,9-10H2,1H3,(H,22,23)
InChIKeyVSVKKLFQTPTOSX-UHFFFAOYSA-N
XLogP3.24
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169166) is 1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is COc1ccc(Br)cc1CC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is VSVKKLFQTPTOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4/c1-24-16-7-6-13(19)8-12(16)10-17(21)20-14-5-3-2-4-11(14)9-15(20)18(22)23/h6-8,11,14-15H,2-5,9-10H2,1H3,(H,22,23).
What are the key properties of 1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 396.28 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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