3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid

C15H18ClNO2 — CID 84642675

IUPAC3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid
SMILESCc1c(C(C)(C)CC(=O)O)c2ccc(Cl)cc2n1C
InChIInChI=1S/C15H18ClNO2/c1-9-14(15(2,3)8-13(18)19)11-6-5-10(16)7-12(11)17(9)4/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyGYGLBZPCJKPCJC-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.89
Rot. Bonds3

About 3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid

3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid (PubChem CID 84642675) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid
PubChem CID84642675
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid
SMILESCc1c(C(C)(C)CC(=O)O)c2ccc(Cl)cc2n1C
InChIInChI=1S/C15H18ClNO2/c1-9-14(15(2,3)8-13(18)19)11-6-5-10(16)7-12(11)17(9)4/h5-7H,8H2,1-4H3,(H,18,19)
InChIKeyGYGLBZPCJKPCJC-UHFFFAOYSA-N
XLogP3.89
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid (CID 84642675) is 3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid is Cc1c(C(C)(C)CC(=O)O)c2ccc(Cl)cc2n1C.
What is the InChIKey of 3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid?
The InChIKey is GYGLBZPCJKPCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-9-14(15(2,3)8-13(18)19)11-6-5-10(16)7-12(11)17(9)4/h5-7H,8H2,1-4H3,(H,18,19).
What are the key properties of 3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid?
3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid has a molecular weight of 279.77 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1,2-dimethylindol-3-yl)-3-methylbutanoic acid is sourced from PubChem (CID 84642675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).