1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid

C20H21NO3 — CID 22332903

IUPAC1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid
SMILESCc1ccc(C)c(OCCCn2cc(C(=O)O)c3ccccc32)c1
InChIInChI=1S/C20H21NO3/c1-14-8-9-15(2)19(12-14)24-11-5-10-21-13-17(20(22)23)16-6-3-4-7-18(16)21/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,23)
InChIKeyNNEUZPGBOOCIBI-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.43
Rot. Bonds6

About 1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid

1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid (PubChem CID 22332903) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid
PubChem CID22332903
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid
SMILESCc1ccc(C)c(OCCCn2cc(C(=O)O)c3ccccc32)c1
InChIInChI=1S/C20H21NO3/c1-14-8-9-15(2)19(12-14)24-11-5-10-21-13-17(20(22)23)16-6-3-4-7-18(16)21/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,23)
InChIKeyNNEUZPGBOOCIBI-UHFFFAOYSA-N
XLogP4.43
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[1-[3-(2,5-dimethylphenoxy)propyl]indol-3-yl]methanone
CID 2213955
[1-[3-(2-methylphenoxy)propyl]indol-3-yl]-phenylmethanone
CID 4524878
2,2-dimethyl-1-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]propan-1-one
CID 4320218
2-(2,5-dimethylphenoxy)-1-(1-ethylindol-3-yl)ethanone
CID 21380760
1-[2-(2-methoxyphenoxy)ethyl]-5-methylindole-3-carboxylic acid
CID 25109967
2-[2-(2,5-dimethylphenoxy)ethoxy]benzoic acid
CID 22682108
furan-2-yl-[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methanone
CID 4127305
1-(2-propan-2-yloxyethyl)indole-3-carboxylic acid
CID 54957599
cyclopropyl-[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methanone
CID 5043390
2-[2-(2,5-dimethylphenoxy)ethoxy]naphthalene-1-carboxylic acid
CID 20990513
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
5-[3-(4-methylnaphthalene-1-carbonyl)indol-1-yl]pentanoic acid
CID 91864527

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid?
The IUPAC name of 1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid (CID 22332903) is 1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid is Cc1ccc(C)c(OCCCn2cc(C(=O)O)c3ccccc32)c1.
What is the InChIKey of 1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid?
The InChIKey is NNEUZPGBOOCIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14-8-9-15(2)19(12-14)24-11-5-10-21-13-17(20(22)23)16-6-3-4-7-18(16)21/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,22,23).
What are the key properties of 1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid?
1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dimethylphenoxy)propyl]indole-3-carboxylic acid is sourced from PubChem (CID 22332903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).