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

C21H21Cl2NO3 — CID 71545827

IUPAC6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(C)c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C21H21Cl2NO3/c1-12-9-15(10-13(2)19(12)23)27-8-4-5-17-16-7-6-14(22)11-18(16)24(3)20(17)21(25)26/h6-7,9-11H,4-5,8H2,1-3H3,(H,25,26)
InChIKeyMRXZHJUTVZJIGX-UHFFFAOYSA-N
MW406.31 g/mol
LogP5.81
Rot. Bonds6

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid (PubChem CID 71545827) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid
PubChem CID71545827
Molecular FormulaC21H21Cl2NO3
Molecular Weight406.31 g/mol
Exact Mass405.09
IUPAC Name6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)n(C)c3cc(Cl)ccc23)cc(C)c1Cl
InChIInChI=1S/C21H21Cl2NO3/c1-12-9-15(10-13(2)19(12)23)27-8-4-5-17-16-7-6-14(22)11-18(16)24(3)20(17)21(25)26/h6-7,9-11H,4-5,8H2,1-3H3,(H,25,26)
InChIKeyMRXZHJUTVZJIGX-UHFFFAOYSA-N
XLogP5.81
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.81
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 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid (CID 71545827) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)n(C)c3cc(Cl)ccc23)cc(C)c1Cl.
What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid?
The InChIKey is MRXZHJUTVZJIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c1-12-9-15(10-13(2)19(12)23)27-8-4-5-17-16-7-6-14(22)11-18(16)24(3)20(17)21(25)26/h6-7,9-11H,4-5,8H2,1-3H3,(H,25,26).
What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid?
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid has a molecular weight of 406.31 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 71545827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).