1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid

C18H19NO2 — CID 80565337

IUPAC1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCc1ccc(C)c(CN2c3ccccc3CC2C(=O)O)c1
InChIInChI=1S/C18H19NO2/c1-12-7-8-13(2)15(9-12)11-19-16-6-4-3-5-14(16)10-17(19)18(20)21/h3-9,17H,10-11H2,1-2H3,(H,20,21)
InChIKeySAUSMTSMAATDEU-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.32
Rot. Bonds3

About 1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid

1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid (PubChem CID 80565337) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID80565337
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid
SMILESCc1ccc(C)c(CN2c3ccccc3CC2C(=O)O)c1
InChIInChI=1S/C18H19NO2/c1-12-7-8-13(2)15(9-12)11-19-16-6-4-3-5-14(16)10-17(19)18(20)21/h3-9,17H,10-11H2,1-2H3,(H,20,21)
InChIKeySAUSMTSMAATDEU-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-propyl-2,3-dihydroindole-2-carboxylic acid
CID 80566723
1-ethyl-5-methyl-2,3-dihydroindole-2-carboxylic acid
CID 117200842
1-(3-hydroxy-3-methylbutyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566836
1-(1,2-oxazol-5-ylmethyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566932
1-(3-fluoropropyl)-2,3-dihydroindole-2-carboxylic acid
CID 81113053
1-(3,4-dimethylbenzoyl)-2,3-dihydroindole-2-carboxylic acid
CID 43825951
1-(2-propoxyethyl)-2,3-dihydroindole-2-carboxylic acid
CID 106454785
6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438393
1-[(1,3-dioxoisoindol-2-yl)methyl]-2,3-dihydroindole-2-carboxylic acid
CID 130684080
1-[2-(methoxycarbonylamino)-2-oxoethyl]-2,3-dihydroindole-2-carboxylic acid
CID 80566850
1-(2-morpholin-4-ylethyl)-2,3-dihydroindole-2-carboxylic acid
CID 80566919
1-benzyl-5-bromo-2,3-dihydroindole-2-carboxylic acid
CID 22106730

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid (CID 80565337) is 1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid is Cc1ccc(C)c(CN2c3ccccc3CC2C(=O)O)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is SAUSMTSMAATDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-12-7-8-13(2)15(9-12)11-19-16-6-4-3-5-14(16)10-17(19)18(20)21/h3-9,17H,10-11H2,1-2H3,(H,20,21).
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid?
1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 80565337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).