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

C20H20ClNO3 — CID 71545486

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C20H20ClNO3/c1-12-10-14(11-13(2)18(12)21)25-9-5-7-16-15-6-3-4-8-17(15)22-19(16)20(23)24/h3-4,6,8,10-11,22H,5,7,9H2,1-2H3,(H,23,24)
InChIKeyFQKXEZIKGBCCDX-UHFFFAOYSA-N
MW357.84 g/mol
LogP5.15
Rot. Bonds6

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid (PubChem CID 71545486) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid
PubChem CID71545486
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)[nH]c3ccccc23)cc(C)c1Cl
InChIInChI=1S/C20H20ClNO3/c1-12-10-14(11-13(2)18(12)21)25-9-5-7-16-15-6-3-4-8-17(15)22-19(16)20(23)24/h3-4,6,8,10-11,22H,5,7,9H2,1-2H3,(H,23,24)
InChIKeyFQKXEZIKGBCCDX-UHFFFAOYSA-N
XLogP5.15
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.84
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid (CID 71545486) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)[nH]c3ccccc23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid?
The InChIKey is FQKXEZIKGBCCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-12-10-14(11-13(2)18(12)21)25-9-5-7-16-15-6-3-4-8-17(15)22-19(16)20(23)24/h3-4,6,8,10-11,22H,5,7,9H2,1-2H3,(H,23,24).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid has a molecular weight of 357.84 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 71545486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).