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

C16H16N2O2 — CID 82785876

IUPACmethyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CCc3ccccc32)c1
InChIInChI=1S/C16H16N2O2/c1-20-16(19)12-6-7-13(17)15(10-12)18-9-8-11-4-2-3-5-14(11)18/h2-7,10H,8-9,17H2,1H3
InChIKeyZRXXVCZPDDSIKD-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.75
Rot. Bonds2

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

methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate (PubChem CID 82785876) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
PubChem CID82785876
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Namemethyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CCc3ccccc32)c1
InChIInChI=1S/C16H16N2O2/c1-20-16(19)12-6-7-13(17)15(10-12)18-9-8-11-4-2-3-5-14(11)18/h2-7,10H,8-9,17H2,1H3
InChIKeyZRXXVCZPDDSIKD-UHFFFAOYSA-N
XLogP2.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(2,3-dihydroindol-1-yl)-N,N-dimethylbenzamide
CID 63360632
4-amino-3-(2,3-dihydroindol-1-yl)-N-ethylbenzamide
CID 63360633
methyl 4-(2,3-dihydroindol-1-yl)-3-nitrobenzoate
CID 23961339
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
CID 82784985
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
CID 82795731
methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate
CID 82778063
methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate
CID 165142456
methyl 4-amino-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
CID 82777811
methyl 4-amino-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)benzoate
CID 82790741
methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537196

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate?
The IUPAC name of methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate (CID 82785876) is methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate?
The canonical SMILES for methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate is COC(=O)c1ccc(N)c(N2CCc3ccccc32)c1.
What is the InChIKey of methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate?
The InChIKey is ZRXXVCZPDDSIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-20-16(19)12-6-7-13(17)15(10-12)18-9-8-11-4-2-3-5-14(11)18/h2-7,10H,8-9,17H2,1H3.
What are the key properties of methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate?
methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate has a molecular weight of 268.32 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate is sourced from PubChem (CID 82785876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).