3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid

C15H20ClNO2 — CID 117200176

IUPAC3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
SMILESCCN1CC(CC(C)(C)C(=O)O)c2c(Cl)cccc21
InChIInChI=1S/C15H20ClNO2/c1-4-17-9-10(8-15(2,3)14(18)19)13-11(16)6-5-7-12(13)17/h5-7,10H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyZLINJLRKUYOVDH-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.76
Rot. Bonds4

About 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid

3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid (PubChem CID 117200176) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
PubChem CID117200176
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
SMILESCCN1CC(CC(C)(C)C(=O)O)c2c(Cl)cccc21
InChIInChI=1S/C15H20ClNO2/c1-4-17-9-10(8-15(2,3)14(18)19)13-11(16)6-5-7-12(13)17/h5-7,10H,4,8-9H2,1-3H3,(H,18,19)
InChIKeyZLINJLRKUYOVDH-UHFFFAOYSA-N
XLogP3.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid (CID 117200176) is 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid is CCN1CC(CC(C)(C)C(=O)O)c2c(Cl)cccc21.
What is the InChIKey of 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid?
The InChIKey is ZLINJLRKUYOVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-4-17-9-10(8-15(2,3)14(18)19)13-11(16)6-5-7-12(13)17/h5-7,10H,4,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid?
3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid has a molecular weight of 281.78 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117200176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).