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

C18H24BrNO3 — CID 122041053

IUPAC1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOc1ccc(C(C)N2C(C(=O)O)CC3CCCCC32)c(Br)c1
InChIInChI=1S/C18H24BrNO3/c1-11(14-8-7-13(23-2)10-15(14)19)20-16-6-4-3-5-12(16)9-17(20)18(21)22/h7-8,10-12,16-17H,3-6,9H2,1-2H3,(H,21,22)
InChIKeyPUCOGNUAZRADNX-UHFFFAOYSA-N
MW382.30 g/mol
LogP4.24
Rot. Bonds4

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

1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122041053) has the molecular formula C18H24BrNO3 and a molecular weight of 382.30 g/mol. Its IUPAC name is 1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122041053
Molecular FormulaC18H24BrNO3
Molecular Weight382.30 g/mol
Exact Mass381.09
IUPAC Name1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCOc1ccc(C(C)N2C(C(=O)O)CC3CCCCC32)c(Br)c1
InChIInChI=1S/C18H24BrNO3/c1-11(14-8-7-13(23-2)10-15(14)19)20-16-6-4-3-5-12(16)9-17(20)18(21)22/h7-8,10-12,16-17H,3-6,9H2,1-2H3,(H,21,22)
InChIKeyPUCOGNUAZRADNX-UHFFFAOYSA-N
XLogP4.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-[1-(2-chlorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470754
1-[1-(2-hydroxy-5-methoxyphenyl)ethyl]piperidine-2-carboxylic acid
CID 65054114
1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470556
1-(4-methoxy-4-methylpentan-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469736
1-[1-(5-bromofuran-2-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 104654112
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880
1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119107505
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-[2-(5-bromo-2-methoxyphenyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169166
2-[1-(2-cyclopentylpyrrolidin-1-yl)ethyl]-5-methoxyphenol
CID 82956837
[bromo-(2-bromo-4-methoxyphenyl)methyl]cyclooctane
CID 65021185
2-(2-bromo-5-methoxyphenyl)-2-cyclopropylacetic acid
CID 175669181

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122041053) is 1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is COc1ccc(C(C)N2C(C(=O)O)CC3CCCCC32)c(Br)c1.
What is the InChIKey of 1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PUCOGNUAZRADNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO3/c1-11(14-8-7-13(23-2)10-15(14)19)20-16-6-4-3-5-12(16)9-17(20)18(21)22/h7-8,10-12,16-17H,3-6,9H2,1-2H3,(H,21,22).
What are the key properties of 1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 382.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromo-4-methoxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122041053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).