ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate

C25H30N2O4 — CID 10550162

IUPACethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2c(c1)c(CC(N)=O)c(CC)n2Cc1ccccc1
InChIInChI=1S/C25H30N2O4/c1-3-22-21(16-24(26)28)20-15-19(31-14-8-11-25(29)30-4-2)12-13-23(20)27(22)17-18-9-6-5-7-10-18/h5-7,9-10,12-13,15H,3-4,8,11,14,16-17H2,1-2H3,(H2,26,28)
InChIKeyHEYJAXJJAKTSOP-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.00
Rot. Bonds11

About ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate

ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate (PubChem CID 10550162) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate
PubChem CID10550162
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nameethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2c(c1)c(CC(N)=O)c(CC)n2Cc1ccccc1
InChIInChI=1S/C25H30N2O4/c1-3-22-21(16-24(26)28)20-15-19(31-14-8-11-25(29)30-4-2)12-13-23(20)27(22)17-18-9-6-5-7-10-18/h5-7,9-10,12-13,15H,3-4,8,11,14,16-17H2,1-2H3,(H2,26,28)
InChIKeyHEYJAXJJAKTSOP-UHFFFAOYSA-N
XLogP4.00
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.00
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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Related Compounds

Varespladib
CID 155815
Varespladib Methyl
CID 9886917
5-Methoxyindoleacetic acid
CID 18986
Ethyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 27861
Methyl 1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-acetate
CID 15339
Zindoxifene
CID 65645
Indomethacin farnesil
CID 5282183
Iik7
CID 4172142
K185
CID 5311198
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 3710
(3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-)-Phosphonic Acid
CID 3711
Benanserin Hydrochloride
CID 10670

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate?
The IUPAC name of ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate (CID 10550162) is ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate is CCOC(=O)CCCOc1ccc2c(c1)c(CC(N)=O)c(CC)n2Cc1ccccc1.
What is the InChIKey of ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate?
The InChIKey is HEYJAXJJAKTSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-3-22-21(16-24(26)28)20-15-19(31-14-8-11-25(29)30-4-2)12-13-23(20)27(22)17-18-9-6-5-7-10-18/h5-7,9-10,12-13,15H,3-4,8,11,14,16-17H2,1-2H3,(H2,26,28).
What are the key properties of ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate?
ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxybutanoate has a molecular weight of 422.53 g/mol, XLogP of 4.00, 11 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-ethylindol-5-yl]oxybutanoate is sourced from PubChem (CID 10550162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).