2-(3-chloroindol-1-yl)-2-methylpropanoic acid

C12H12ClNO2 — CID 114996573

IUPAC2-(3-chloroindol-1-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(Cl)c2ccccc21
InChIInChI=1S/C12H12ClNO2/c1-12(2,11(15)16)14-7-9(13)8-5-3-4-6-10(8)14/h3-7H,1-2H3,(H,15,16)
InChIKeyJTJIBTKUIPFEJN-UHFFFAOYSA-N
MW237.69 g/mol
LogP3.11
Rot. Bonds2

About 2-(3-chloroindol-1-yl)-2-methylpropanoic acid

2-(3-chloroindol-1-yl)-2-methylpropanoic acid (PubChem CID 114996573) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-(3-chloroindol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-chloroindol-1-yl)-2-methylpropanoic acid
PubChem CID114996573
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name2-(3-chloroindol-1-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(Cl)c2ccccc21
InChIInChI=1S/C12H12ClNO2/c1-12(2,11(15)16)14-7-9(13)8-5-3-4-6-10(8)14/h3-7H,1-2H3,(H,15,16)
InChIKeyJTJIBTKUIPFEJN-UHFFFAOYSA-N
XLogP3.11
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroindol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(3-chloroindol-1-yl)-2-methylpropanoic acid (CID 114996573) is 2-(3-chloroindol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-chloroindol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(3-chloroindol-1-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)n1cc(Cl)c2ccccc21.
What is the InChIKey of 2-(3-chloroindol-1-yl)-2-methylpropanoic acid?
The InChIKey is JTJIBTKUIPFEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-12(2,11(15)16)14-7-9(13)8-5-3-4-6-10(8)14/h3-7H,1-2H3,(H,15,16).
What are the key properties of 2-(3-chloroindol-1-yl)-2-methylpropanoic acid?
2-(3-chloroindol-1-yl)-2-methylpropanoic acid has a molecular weight of 237.69 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroindol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 114996573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).