3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

C22H17BrFNO3 — CID 67316067

IUPAC3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(Br)c2cc(F)ccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C22H17BrFNO3/c23-20-17-13-15(24)9-10-18(17)25(21(20)22(26)27)11-4-12-28-19-8-3-6-14-5-1-2-7-16(14)19/h1-3,5-10,13H,4,11-12H2,(H,26,27)
InChIKeyHDUOMEBAUMHHNX-UHFFFAOYSA-N
MW442.28 g/mol
LogP5.86
Rot. Bonds6

About 3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid

3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (PubChem CID 67316067) has the molecular formula C22H17BrFNO3 and a molecular weight of 442.28 g/mol. Its IUPAC name is 3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
PubChem CID67316067
Molecular FormulaC22H17BrFNO3
Molecular Weight442.28 g/mol
Exact Mass441.04
IUPAC Name3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(Br)c2cc(F)ccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C22H17BrFNO3/c23-20-17-13-15(24)9-10-18(17)25(21(20)22(26)27)11-4-12-28-19-8-3-6-14-5-1-2-7-16(14)19/h1-3,5-10,13H,4,11-12H2,(H,26,27)
InChIKeyHDUOMEBAUMHHNX-UHFFFAOYSA-N
XLogP5.86
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.28
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-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

3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid
CID 25144061
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
1-Methyl-5-phenoxyindole-2-carboxylic acid
CID 4983876
1-Methyl-5-(3-methylphenoxy)indole-2-carboxylic acid
CID 5019869
5-[3-(1-Benzylpiperidin-4-yl)propoxy]-1-methylindole-2-carboxylic acid
CID 76325640
1-Methyl-5-phenylmethoxyindole-2-carboxylic acid
CID 4777878
1-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindole-2-carboxylic acid
CID 10599324
3-[3-[(5,6,7,8-Tetrahydro-1-naphthalenyl)oxy]propyl]-1h-indole-2-carboxylic acid
CID 25100442
1-Methyl-3-[3-(1-naphthalenyloxy)propyl]-1h-indole-2-carboxylic acid
CID 25100590
3-(3-naphthalen-1-yloxypropyl)-7-phenyl-1H-indole-2-carboxylic acid
CID 25144613
1-[3-(1-Naphthalenyloxy)propyl]-1h-indole-2-carboxylic acid
CID 67316207

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The IUPAC name of 3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid (CID 67316067) is 3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The canonical SMILES for 3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is O=C(O)c1c(Br)c2cc(F)ccc2n1CCCOc1cccc2ccccc12.
What is the InChIKey of 3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
The InChIKey is HDUOMEBAUMHHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFNO3/c23-20-17-13-15(24)9-10-18(17)25(21(20)22(26)27)11-4-12-28-19-8-3-6-14-5-1-2-7-16(14)19/h1-3,5-10,13H,4,11-12H2,(H,26,27).
What are the key properties of 3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid?
3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid has a molecular weight of 442.28 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid is sourced from PubChem (CID 67316067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).