ethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate

C14H17N3O3 — CID 63118066

IUPACethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1cc2cccc(N)c2[nH]1
InChIInChI=1S/C14H17N3O3/c1-3-20-12(18)8-17(2)14(19)11-7-9-5-4-6-10(15)13(9)16-11/h4-7,16H,3,8,15H2,1-2H3
InChIKeyXJHOVJKQDCUPME-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.39
Rot. Bonds4

About ethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate

ethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate (PubChem CID 63118066) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is ethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate
PubChem CID63118066
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Nameethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1cc2cccc(N)c2[nH]1
InChIInChI=1S/C14H17N3O3/c1-3-20-12(18)8-17(2)14(19)11-7-9-5-4-6-10(15)13(9)16-11/h4-7,16H,3,8,15H2,1-2H3
InChIKeyXJHOVJKQDCUPME-UHFFFAOYSA-N
XLogP1.39
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
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 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate (CID 63118066) is ethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1cc2cccc(N)c2[nH]1.
What is the InChIKey of ethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate?
The InChIKey is XJHOVJKQDCUPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-20-12(18)8-17(2)14(19)11-7-9-5-4-6-10(15)13(9)16-11/h4-7,16H,3,8,15H2,1-2H3.
What are the key properties of ethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate?
ethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate has a molecular weight of 275.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7-amino-1H-indole-2-carbonyl)-methylamino]acetate is sourced from PubChem (CID 63118066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).