ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate

C24H28N2O4 — CID 10573509

IUPACethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2c(CC(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C24H28N2O4/c1-3-29-24(28)10-7-13-30-19-11-12-20-21(15-23(25)27)17(2)26(22(20)14-19)16-18-8-5-4-6-9-18/h4-6,8-9,11-12,14H,3,7,10,13,15-16H2,1-2H3,(H2,25,27)
InChIKeyRNNJRKTWDGVQPT-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.75
Rot. Bonds10

About ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate

ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate (PubChem CID 10573509) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate
PubChem CID10573509
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Nameethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2c(CC(N)=O)c(C)n(Cc3ccccc3)c2c1
InChIInChI=1S/C24H28N2O4/c1-3-29-24(28)10-7-13-30-19-11-12-20-21(15-23(25)27)17(2)26(22(20)14-19)16-18-8-5-4-6-9-18/h4-6,8-9,11-12,14H,3,7,10,13,15-16H2,1-2H3,(H2,25,27)
InChIKeyRNNJRKTWDGVQPT-UHFFFAOYSA-N
XLogP3.75
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate?
The IUPAC name of ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate (CID 10573509) is ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate is CCOC(=O)CCCOc1ccc2c(CC(N)=O)c(C)n(Cc3ccccc3)c2c1.
What is the InChIKey of ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate?
The InChIKey is RNNJRKTWDGVQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-3-29-24(28)10-7-13-30-19-11-12-20-21(15-23(25)27)17(2)26(22(20)14-19)16-18-8-5-4-6-9-18/h4-6,8-9,11-12,14H,3,7,10,13,15-16H2,1-2H3,(H2,25,27).
What are the key properties of ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate?
ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate has a molecular weight of 408.50 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoate is sourced from PubChem (CID 10573509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).