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

C21H22ClNO3 — CID 90083112

IUPAC3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1H-indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)[nH]c3cccc(C)c23)cc(C)c1Cl
InChIInChI=1S/C21H22ClNO3/c1-12-6-4-8-17-18(12)16(20(23-17)21(24)25)7-5-9-26-15-10-13(2)19(22)14(3)11-15/h4,6,8,10-11,23H,5,7,9H2,1-3H3,(H,24,25)
InChIKeyJWLKWXVWKZPSED-UHFFFAOYSA-N
MW371.86 g/mol
LogP5.46
Rot. Bonds6

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1H-indole-2-carboxylic acid (PubChem CID 90083112) 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]-4-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1H-indole-2-carboxylic acid
PubChem CID90083112
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1H-indole-2-carboxylic acid
SMILESCc1cc(OCCCc2c(C(=O)O)[nH]c3cccc(C)c23)cc(C)c1Cl
InChIInChI=1S/C21H22ClNO3/c1-12-6-4-8-17-18(12)16(20(23-17)21(24)25)7-5-9-26-15-10-13(2)19(22)14(3)11-15/h4,6,8,10-11,23H,5,7,9H2,1-3H3,(H,24,25)
InChIKeyJWLKWXVWKZPSED-UHFFFAOYSA-N
XLogP5.46
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(4-methyl-3-pyridinyl)-1H-indole-2-carboxylic acid
CID 90083053
(4-aminopiperidin-1-yl)-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 118394772
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(2-phenoxyethylsulfonyl)-1H-indole-2-carboxamide
CID 90080930
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide
CID 144593321
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(2-ethylpyrazol-3-yl)-1H-indole-2-carboxylic acid
CID 90083129
4-chloro-3-[3-(4-chloro-3-methylphenoxy)propyl]-N-methylsulfonyl-1H-indole-2-carboxamide
CID 90085641
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-1H-indole-2-carboxylic acid
CID 90083023
4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[2-(cyclohexanecarbonylamino)ethylsulfonyl]-1H-indole-2-carboxamide
CID 90083842
N-[2-[2-[4-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]cyclohexanecarboxamide
CID 148785463
4-[3-(4-chloro-3,5-dimethylphenoxy)propoxy]benzoic acid
CID 175656993
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[1,5-dimethyl-3-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-1H-indole-2-carboxylic acid
CID 118394687
N-[2-[2-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]benzenesulfonamide
CID 159580376

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1H-indole-2-carboxylic acid (CID 90083112) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1H-indole-2-carboxylic acid is Cc1cc(OCCCc2c(C(=O)O)[nH]c3cccc(C)c23)cc(C)c1Cl.
What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1H-indole-2-carboxylic acid?
The InChIKey is JWLKWXVWKZPSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-12-6-4-8-17-18(12)16(20(23-17)21(24)25)7-5-9-26-15-10-13(2)19(22)14(3)11-15/h4,6,8,10-11,23H,5,7,9H2,1-3H3,(H,24,25).
What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1H-indole-2-carboxylic acid?
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1H-indole-2-carboxylic acid has a molecular weight of 371.86 g/mol, XLogP of 5.46, 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]-4-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 90083112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).