ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate

C16H21N3O3 — CID 15531146

IUPACethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(CNC(C)=O)cc2c1CCN
InChIInChI=1S/C16H21N3O3/c1-3-22-16(21)15-12(6-7-17)13-8-11(9-18-10(2)20)4-5-14(13)19-15/h4-5,8,19H,3,6-7,9,17H2,1-2H3,(H,18,20)
InChIKeyJESKBCNOZWTEOH-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.48
Rot. Bonds6

About ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate

ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate (PubChem CID 15531146) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate
PubChem CID15531146
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nameethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(CNC(C)=O)cc2c1CCN
InChIInChI=1S/C16H21N3O3/c1-3-22-16(21)15-12(6-7-17)13-8-11(9-18-10(2)20)4-5-14(13)19-15/h4-5,8,19H,3,6-7,9,17H2,1-2H3,(H,18,20)
InChIKeyJESKBCNOZWTEOH-UHFFFAOYSA-N
XLogP1.48
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
CID 26390650
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
2-(2-ethoxycarbonyl-1H-indol-3-yl)ethylazanium chloride
CID 16641200
ethyl 5-chloro-3-[2-(3,4,5-trimethoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 44597205
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethyl 3-[2-(dimethylamino)ethyl]-1H-indole-2-carboxylate
CID 11747350
4-(5-carbamoyl-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid
CID 58172092
ethyl 3-[(dimethylamino)methyl]-5-methyl-1H-indole-2-carboxylate
CID 938498
ethyl 3-(aminomethyl)-5-phenoxy-1H-indole-2-carboxylate
CID 94949097
ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311
5-ethyl-3-[[(2-methoxyacetyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 82214108
ethyl 5-(carbamoylamino)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate
CID 66999381

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate (CID 15531146) is ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(CNC(C)=O)cc2c1CCN.
What is the InChIKey of ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate?
The InChIKey is JESKBCNOZWTEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-3-22-16(21)15-12(6-7-17)13-8-11(9-18-10(2)20)4-5-14(13)19-15/h4-5,8,19H,3,6-7,9,17H2,1-2H3,(H,18,20).
What are the key properties of ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate?
ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(acetamidomethyl)-3-(2-aminoethyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 15531146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).