ethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate

C25H30N2O4 — CID 110499098

IUPACethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)c1c(C)c2cc(OCC)ccc2n1CC
InChIInChI=1S/C25H30N2O4/c1-5-27-22-14-13-20(30-6-2)15-21(22)18(4)24(27)25(29)26(17-23(28)31-7-3)16-19-11-9-8-10-12-19/h8-15H,5-7,16-17H2,1-4H3
InChIKeyGPIORTFOSCAORA-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.57
Rot. Bonds9

About ethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate

ethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate (PubChem CID 110499098) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate
PubChem CID110499098
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nameethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)c1c(C)c2cc(OCC)ccc2n1CC
InChIInChI=1S/C25H30N2O4/c1-5-27-22-14-13-20(30-6-2)15-21(22)18(4)24(27)25(29)26(17-23(28)31-7-3)16-19-11-9-8-10-12-19/h8-15H,5-7,16-17H2,1-4H3
InChIKeyGPIORTFOSCAORA-UHFFFAOYSA-N
XLogP4.57
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate
CID 110498870
5-ethoxy-1-ethyl-N,3-dimethyl-N-phenylindole-2-carboxamide
CID 110499074
5-ethoxy-1-ethyl-N-[(2-fluorophenyl)methyl]-3-methylindole-2-carboxamide
CID 110497845
5-ethoxy-1-ethyl-3-methyl-N-(2-phenoxyphenyl)indole-2-carboxamide
CID 110502299
5-ethoxy-1-ethyl-N-(4-ethylphenyl)-3-methylindole-2-carboxamide
CID 110502331
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]butanoic acid
CID 110497828
ethyl 2-[benzyl(furan-2-carbonyl)amino]acetate
CID 51095282
ethyl 2-[benzyl(quinoline-3-carbonyl)amino]acetate
CID 165352865
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 110497830
ethyl 2-[benzyl(phenoxycarbonyl)amino]acetate
CID 163811694
5-ethoxy-1-ethyl-3-methyl-N-(3-propan-2-yloxypropyl)indole-2-carboxamide
CID 110497818
2-[(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]-4-methylpentanoic acid
CID 110497825

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate (CID 110499098) is ethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate is CCOC(=O)CN(Cc1ccccc1)C(=O)c1c(C)c2cc(OCC)ccc2n1CC.
What is the InChIKey of ethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate?
The InChIKey is GPIORTFOSCAORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-27-22-14-13-20(30-6-2)15-21(22)18(4)24(27)25(29)26(17-23(28)31-7-3)16-19-11-9-8-10-12-19/h8-15H,5-7,16-17H2,1-4H3.
What are the key properties of ethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate?
ethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate has a molecular weight of 422.53 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-(5-ethoxy-1-ethyl-3-methylindole-2-carbonyl)amino]acetate is sourced from PubChem (CID 110499098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).