1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid

C17H17NO2 — CID 80565498

IUPAC1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCc1ccc(CN2CC(C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C17H17NO2/c1-12-6-8-13(9-7-12)10-18-11-15(17(19)20)14-4-2-3-5-16(14)18/h2-9,15H,10-11H2,1H3,(H,19,20)
InChIKeyVMNZQBJVDYIVGP-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.18
Rot. Bonds3

About 1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid

1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80565498) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID80565498
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
SMILESCc1ccc(CN2CC(C(=O)O)c3ccccc32)cc1
InChIInChI=1S/C17H17NO2/c1-12-6-8-13(9-7-12)10-18-11-15(17(19)20)14-4-2-3-5-16(14)18/h2-9,15H,10-11H2,1H3,(H,19,20)
InChIKeyVMNZQBJVDYIVGP-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-iodophenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565810
1-[(3-methyl-2-pyridinyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 115982221
1-[(4-fluoro-2-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 114346535
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565615
1-[3-(dimethylamino)-3-oxopropyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565332
1-(2-amino-2-oxoethyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565297
1-[2-(dimethylamino)ethyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565757
1-[2-(methylamino)-2-oxoethyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565760
1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid
CID 80563415
1-[(4-bromothiophen-2-yl)methyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565505
1-(3-methylsulfonylpropyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565784
1-(4-cyanobutyl)-2,3-dihydroindole-3-carboxylic acid
CID 80565678

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid (CID 80565498) is 1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid is Cc1ccc(CN2CC(C(=O)O)c3ccccc32)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is VMNZQBJVDYIVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12-6-8-13(9-7-12)10-18-11-15(17(19)20)14-4-2-3-5-16(14)18/h2-9,15H,10-11H2,1H3,(H,19,20).
What are the key properties of 1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid?
1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80565498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).