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

C25H30N2O3 — CID 110498870

IUPACethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)c1c(C)c2cc(CC)ccc2n1CC
InChIInChI=1S/C25H30N2O3/c1-5-19-13-14-22-21(15-19)18(4)24(27(22)6-2)25(29)26(17-23(28)30-7-3)16-20-11-9-8-10-12-20/h8-15H,5-7,16-17H2,1-4H3
InChIKeyXTPYWAJPNXSBSW-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.74
Rot. Bonds8

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

ethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate (PubChem CID 110498870) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is ethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate
PubChem CID110498870
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Nameethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)C(=O)c1c(C)c2cc(CC)ccc2n1CC
InChIInChI=1S/C25H30N2O3/c1-5-19-13-14-22-21(15-19)18(4)24(27(22)6-2)25(29)26(17-23(28)30-7-3)16-20-11-9-8-10-12-20/h8-15H,5-7,16-17H2,1-4H3
InChIKeyXTPYWAJPNXSBSW-UHFFFAOYSA-N
XLogP4.74
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate (CID 110498870) is ethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate is CCOC(=O)CN(Cc1ccccc1)C(=O)c1c(C)c2cc(CC)ccc2n1CC.
What is the InChIKey of ethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate?
The InChIKey is XTPYWAJPNXSBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-5-19-13-14-22-21(15-19)18(4)24(27(22)6-2)25(29)26(17-23(28)30-7-3)16-20-11-9-8-10-12-20/h8-15H,5-7,16-17H2,1-4H3.
What are the key properties of ethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate?
ethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate has a molecular weight of 406.53 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-(1,5-diethyl-3-methylindole-2-carbonyl)amino]acetate is sourced from PubChem (CID 110498870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).