2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid

C14H16ClNO2 — CID 117196983

IUPAC2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid
SMILESCCn1c(C(C)(C)C(=O)O)cc2cccc(Cl)c21
InChIInChI=1S/C14H16ClNO2/c1-4-16-11(14(2,3)13(17)18)8-9-6-5-7-10(15)12(9)16/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyXAGVHGVQGLOHRH-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.68
Rot. Bonds3

About 2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid

2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid (PubChem CID 117196983) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid
PubChem CID117196983
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid
SMILESCCn1c(C(C)(C)C(=O)O)cc2cccc(Cl)c21
InChIInChI=1S/C14H16ClNO2/c1-4-16-11(14(2,3)13(17)18)8-9-6-5-7-10(15)12(9)16/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyXAGVHGVQGLOHRH-UHFFFAOYSA-N
XLogP3.68
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 ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid (CID 117196983) is 2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid is CCn1c(C(C)(C)C(=O)O)cc2cccc(Cl)c21.
What is the InChIKey of 2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid?
The InChIKey is XAGVHGVQGLOHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-4-16-11(14(2,3)13(17)18)8-9-6-5-7-10(15)12(9)16/h5-8H,4H2,1-3H3,(H,17,18).
What are the key properties of 2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid?
2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid has a molecular weight of 265.74 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1-ethylindol-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117196983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).