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

C19H19NO3 — CID 7345532

IUPAC1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid
SMILESCc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc32)c1
InChIInChI=1S/C19H19NO3/c1-13-7-8-14(2)18(11-13)23-10-9-20-12-16(19(21)22)15-5-3-4-6-17(15)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)
InChIKeyLILIWWFBJKBUCO-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.04
Rot. Bonds5

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

1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid (PubChem CID 7345532) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid
PubChem CID7345532
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid
SMILESCc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc32)c1
InChIInChI=1S/C19H19NO3/c1-13-7-8-14(2)18(11-13)23-10-9-20-12-16(19(21)22)15-5-3-4-6-17(15)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)
InChIKeyLILIWWFBJKBUCO-UHFFFAOYSA-N
XLogP4.04
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
1-Pentyl-1H-indole-3-carboxylic acid 8-quinolinyl ester
CID 71604304
Jwh 081
CID 10547208
Jwh 250
CID 44397540
Jwh 302
CID 11493740
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
Mk 3281
CID 49800096
SR-18
CID 53394099
5-fluoro-PB-22
CID 72710774
NM-2201
CID 91864534
1-[3-(4-Decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid
CID 11670893
1-(cyclohexylmethyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester
CID 71711120

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid (CID 7345532) is 1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid is Cc1ccc(C)c(OCCn2cc(C(=O)O)c3ccccc32)c1.
What is the InChIKey of 1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid?
The InChIKey is LILIWWFBJKBUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-7-8-14(2)18(11-13)23-10-9-20-12-16(19(21)22)15-5-3-4-6-17(15)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22).
What are the key properties of 1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid?
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid is sourced from PubChem (CID 7345532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).