2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid

C16H16N2O2 — CID 104500136

IUPAC2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
SMILESCC1Cc2ccccc2N1c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C16H16N2O2/c1-10-8-11-4-2-3-5-15(11)18(10)12-6-7-13(16(19)20)14(17)9-12/h2-7,9-10H,8,17H2,1H3,(H,19,20)
InChIKeyVAVAIZLDTLXDMY-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.05
Rot. Bonds2

About 2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid

2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid (PubChem CID 104500136) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
PubChem CID104500136
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
SMILESCC1Cc2ccccc2N1c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C16H16N2O2/c1-10-8-11-4-2-3-5-15(11)18(10)12-6-7-13(16(19)20)14(17)9-12/h2-7,9-10H,8,17H2,1H3,(H,19,20)
InChIKeyVAVAIZLDTLXDMY-UHFFFAOYSA-N
XLogP3.05
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]ethanone
CID 79600921
1-[2-amino-4-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)phenyl]ethanone
CID 104528189
4-methoxy-2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
CID 81302118
4-amino-3-(2-methyl-2,3-dihydroindol-1-yl)benzamide
CID 63356081
2-methyl-1-(4-phenylphenyl)-2,3-dihydroindole
CID 20685477
1-[4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]-3-phenylurea
CID 112989569
2-(2,5-dimethylpyrrol-1-yl)benzoic acid;ethane;2-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid
CID 144620726
[2-bromo-4-(2-methyl-2,3-dihydroindol-1-yl)phenyl]methanamine
CID 107274667
5-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyridine-3-carboxylic acid
CID 80631271
2-amino-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzoic acid
CID 104500812
2-methyl-1-(4-nitrophenyl)-2,3-dihydroindole
CID 102141492
4-fluoro-2-(2-methyl-2,3-dihydroindol-1-yl)aniline
CID 55067818

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid?
The IUPAC name of 2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid (CID 104500136) is 2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid?
The canonical SMILES for 2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid is CC1Cc2ccccc2N1c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid?
The InChIKey is VAVAIZLDTLXDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-10-8-11-4-2-3-5-15(11)18(10)12-6-7-13(16(19)20)14(17)9-12/h2-7,9-10H,8,17H2,1H3,(H,19,20).
What are the key properties of 2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid?
2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid has a molecular weight of 268.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methyl-2,3-dihydroindol-1-yl)benzoic acid is sourced from PubChem (CID 104500136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).