3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid

C14H16ClNO2 — CID 117418492

IUPAC3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid
SMILESCn1cc(Cl)c2ccc(CC(C)(C)C(=O)O)cc21
InChIInChI=1S/C14H16ClNO2/c1-14(2,13(17)18)7-9-4-5-10-11(15)8-16(3)12(10)6-9/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyYOQLHSQODWTKSU-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.48
Rot. Bonds3

About 3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid

3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid (PubChem CID 117418492) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid
PubChem CID117418492
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid
SMILESCn1cc(Cl)c2ccc(CC(C)(C)C(=O)O)cc21
InChIInChI=1S/C14H16ClNO2/c1-14(2,13(17)18)7-9-4-5-10-11(15)8-16(3)12(10)6-9/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyYOQLHSQODWTKSU-UHFFFAOYSA-N
XLogP3.48
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(6-fluoro-1-methylindol-3-yl)-2,2-dimethylpropanoic acid
CID 117196303
2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 117375661
3-[3-chloro-4-(methoxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117395219
3-(3-chloro-4-pentan-3-ylphenyl)-2,2-dimethylpropanoic acid
CID 117454745
3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid
CID 117446996
3-chloro-6-fluoro-1-methylindole
CID 153370485
3-(2,3-dimethyl-1H-indol-6-yl)-2,2-dimethylpropanoic acid
CID 117365316
3-(3-chloro-4-cyclobutyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117454433
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
CID 3354333
3-[3-chloro-4-(thian-4-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117497938
3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117321762
3-(5-bromo-2-chlorophenyl)-2,2-dimethylpropanoic acid
CID 117471072

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid (CID 117418492) is 3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid is Cn1cc(Cl)c2ccc(CC(C)(C)C(=O)O)cc21.
What is the InChIKey of 3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid?
The InChIKey is YOQLHSQODWTKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-14(2,13(17)18)7-9-4-5-10-11(15)8-16(3)12(10)6-9/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of 3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid?
3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid has a molecular weight of 265.74 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-methylindol-6-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117418492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).