ethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate

C14H20N2O2 — CID 114456149

IUPACethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)CN1CCc2cccc(N)c21
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)10(2)9-16-8-7-11-5-4-6-12(15)13(11)16/h4-6,10H,3,7-9,15H2,1-2H3
InChIKeyPKRCUPPEIKPQCH-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.83
Rot. Bonds4

About ethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate

ethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate (PubChem CID 114456149) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is ethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate
PubChem CID114456149
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nameethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)CN1CCc2cccc(N)c21
InChIInChI=1S/C14H20N2O2/c1-3-18-14(17)10(2)9-16-8-7-11-5-4-6-12(15)13(11)16/h4-6,10H,3,7-9,15H2,1-2H3
InChIKeyPKRCUPPEIKPQCH-UHFFFAOYSA-N
XLogP1.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate?
The IUPAC name of ethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate (CID 114456149) is ethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate is CCOC(=O)C(C)CN1CCc2cccc(N)c21.
What is the InChIKey of ethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate?
The InChIKey is PKRCUPPEIKPQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-18-14(17)10(2)9-16-8-7-11-5-4-6-12(15)13(11)16/h4-6,10H,3,7-9,15H2,1-2H3.
What are the key properties of ethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate?
ethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate has a molecular weight of 248.33 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoate is sourced from PubChem (CID 114456149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).