1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid

C22H24BrNO3 — CID 71626852

IUPAC1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid
SMILESCCC(CC)COc1ccc(Br)cc1Cn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C22H24BrNO3/c1-3-15(4-2)14-27-21-8-6-19(23)12-18(21)13-24-10-9-16-11-17(22(25)26)5-7-20(16)24/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,26)
InChIKeyLFFYFROBQGNKSO-UHFFFAOYSA-N
MW430.34 g/mol
LogP5.97
Rot. Bonds8

About 1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid

1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid (PubChem CID 71626852) has the molecular formula C22H24BrNO3 and a molecular weight of 430.34 g/mol. Its IUPAC name is 1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid
PubChem CID71626852
Molecular FormulaC22H24BrNO3
Molecular Weight430.34 g/mol
Exact Mass429.09
IUPAC Name1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid
SMILESCCC(CC)COc1ccc(Br)cc1Cn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C22H24BrNO3/c1-3-15(4-2)14-27-21-8-6-19(23)12-18(21)13-24-10-9-16-11-17(22(25)26)5-7-20(16)24/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,26)
InChIKeyLFFYFROBQGNKSO-UHFFFAOYSA-N
XLogP5.97
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid?
The IUPAC name of 1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid (CID 71626852) is 1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid is CCC(CC)COc1ccc(Br)cc1Cn1ccc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid?
The InChIKey is LFFYFROBQGNKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrNO3/c1-3-15(4-2)14-27-21-8-6-19(23)12-18(21)13-24-10-9-16-11-17(22(25)26)5-7-20(16)24/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,26).
What are the key properties of 1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid?
1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid has a molecular weight of 430.34 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-(2-ethylbutoxy)phenyl]methyl]indole-5-carboxylic acid is sourced from PubChem (CID 71626852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).