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

C14H18ClNO2 — CID 117200175

IUPAC3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
SMILESCCN1CC(CC(C)C(=O)O)c2c(Cl)cccc21
InChIInChI=1S/C14H18ClNO2/c1-3-16-8-10(7-9(2)14(17)18)13-11(15)5-4-6-12(13)16/h4-6,9-10H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyHLXNRKYIRHUBAA-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.37
Rot. Bonds4

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

3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid (PubChem CID 117200175) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
PubChem CID117200175
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
SMILESCCN1CC(CC(C)C(=O)O)c2c(Cl)cccc21
InChIInChI=1S/C14H18ClNO2/c1-3-16-8-10(7-9(2)14(17)18)13-11(15)5-4-6-12(13)16/h4-6,9-10H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyHLXNRKYIRHUBAA-UHFFFAOYSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117200014
3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2,2-dimethylpropanoic acid
CID 117200176
1-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)ethanol
CID 117200061
3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)propan-1-amine
CID 117200137
3-(4-chloro-2,3-dihydro-1H-indol-3-yl)-2-methylpropanoic acid
CID 117200012
3-(4-hydroxy-1-propan-2-yl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117200542
1-(1-ethyl-4-methyl-2,3-dihydroindol-3-yl)propan-2-amine
CID 117199608
2-methyl-3-(4-methyl-1-propan-2-yl-2,3-dihydroindol-3-yl)propanoic acid
CID 117199630
4-chloro-1-ethyl-3-(piperazin-1-ylmethyl)-2,3-dihydroindole
CID 117200083
2-(1-ethyl-4-hydroxy-2,3-dihydroindol-3-yl)acetic acid
CID 117200526
1-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)propan-2-one
CID 117199896
1-(1-ethyl-4-fluoro-2,3-dihydroindol-3-yl)-N-methylpropan-2-amine
CID 117200112

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid (CID 117200175) is 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid is CCN1CC(CC(C)C(=O)O)c2c(Cl)cccc21.
What is the InChIKey of 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The InChIKey is HLXNRKYIRHUBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-3-16-8-10(7-9(2)14(17)18)13-11(15)5-4-6-12(13)16/h4-6,9-10H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid has a molecular weight of 267.76 g/mol, XLogP of 3.37, 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-methylpropanoic acid is sourced from PubChem (CID 117200175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).