3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid

C21H22ClNO3 — CID 71545826

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(C)c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C21H22ClNO3/c1-13-11-15(12-14(2)19(13)22)26-10-6-8-17-16-7-4-5-9-18(16)23(3)20(17)21(24)25/h4-5,7,9,11-12H,6,8,10H2,1-3H3,(H,24,25)
InChIKeyXYIJQMZUCQCNMO-UHFFFAOYSA-N
MW371.86 g/mol
LogP5.16
Rot. Bonds6

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid (PubChem CID 71545826) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid
PubChem CID71545826
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(C)c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C21H22ClNO3/c1-13-11-15(12-14(2)19(13)22)26-10-6-8-17-16-7-4-5-9-18(16)23(3)20(17)21(24)25/h4-5,7,9,11-12H,6,8,10H2,1-3H3,(H,24,25)
InChIKeyXYIJQMZUCQCNMO-UHFFFAOYSA-N
XLogP5.16
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid (CID 71545826) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)n(C)c3ccccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid?
The InChIKey is XYIJQMZUCQCNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-13-11-15(12-14(2)19(13)22)26-10-6-8-17-16-7-4-5-9-18(16)23(3)20(17)21(24)25/h4-5,7,9,11-12H,6,8,10H2,1-3H3,(H,24,25).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid has a molecular weight of 371.86 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71545826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).