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

C13H16ClNO2 — CID 117200014

IUPAC3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
SMILESCC(CC1CN(C)c2cccc(Cl)c21)C(=O)O
InChIInChI=1S/C13H16ClNO2/c1-8(13(16)17)6-9-7-15(2)11-5-3-4-10(14)12(9)11/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyRSXYRJRLELRWJO-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.98
Rot. Bonds3

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

3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid (PubChem CID 117200014) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
PubChem CID117200014
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
SMILESCC(CC1CN(C)c2cccc(Cl)c21)C(=O)O
InChIInChI=1S/C13H16ClNO2/c1-8(13(16)17)6-9-7-15(2)11-5-3-4-10(14)12(9)11/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyRSXYRJRLELRWJO-UHFFFAOYSA-N
XLogP2.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-1-ethyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117200175
1-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)propan-2-one
CID 117199896
3-(5-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117202164
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-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)ethanone
CID 117199908
2-methyl-3-(4-methyl-1-propan-2-yl-2,3-dihydroindol-3-yl)propanoic acid
CID 117199630
3-(2-hydroxypropyl)-1-methyl-2,3-dihydroindol-4-ol
CID 117200353
2-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117200003
3-(5-bromo-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid
CID 117202168
4-chloro-1-methyl-3-(piperazin-1-ylmethyl)-2,3-dihydroindole
CID 117199940
1-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-N-methylethanamine
CID 117199954

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid (CID 117200014) is 3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid is CC(CC1CN(C)c2cccc(Cl)c21)C(=O)O.
What is the InChIKey of 3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
The InChIKey is RSXYRJRLELRWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8(13(16)17)6-9-7-15(2)11-5-3-4-10(14)12(9)11/h3-5,8-9H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid?
3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid has a molecular weight of 253.73 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-methyl-2,3-dihydroindol-3-yl)-2-methylpropanoic acid is sourced from PubChem (CID 117200014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).