ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate

C25H29NO5 — CID 10550211

IUPACethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2c(c1)c(CC(=O)OC)c(C)n2Cc1ccccc1
InChIInChI=1S/C25H29NO5/c1-4-30-24(27)11-8-14-31-20-12-13-23-22(15-20)21(16-25(28)29-3)18(2)26(23)17-19-9-6-5-7-10-19/h5-7,9-10,12-13,15H,4,8,11,14,16-17H2,1-3H3
InChIKeyZQXGSRXJZUJAHL-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.44
Rot. Bonds10

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

ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate (PubChem CID 10550211) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
PubChem CID10550211
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nameethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2c(c1)c(CC(=O)OC)c(C)n2Cc1ccccc1
InChIInChI=1S/C25H29NO5/c1-4-30-24(27)11-8-14-31-20-12-13-23-22(15-20)21(16-25(28)29-3)18(2)26(23)17-19-9-6-5-7-10-19/h5-7,9-10,12-13,15H,4,8,11,14,16-17H2,1-3H3
InChIKeyZQXGSRXJZUJAHL-UHFFFAOYSA-N
XLogP4.44
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate
CID 10573508
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
CID 10620653
ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate
CID 10548672
ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate
CID 10506180
methyl 2-[1-[(4-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 154279284
methyl 2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetate
CID 54300597
3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium
CID 173270913
ethyl 1-benzyl-3-(2-hydrazinyl-2-oxoethyl)-2-methylindole-5-carboxylate
CID 142656903
ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
ethyl 2-[1-[(4-tert-butylphenyl)methyl]-2-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methoxy]indol-3-yl]acetate
CID 15288048

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate?
The IUPAC name of ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate (CID 10550211) is ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate is CCOC(=O)CCCOc1ccc2c(c1)c(CC(=O)OC)c(C)n2Cc1ccccc1.
What is the InChIKey of ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate?
The InChIKey is ZQXGSRXJZUJAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-4-30-24(27)11-8-14-31-20-12-13-23-22(15-20)21(16-25(28)29-3)18(2)26(23)17-19-9-6-5-7-10-19/h5-7,9-10,12-13,15H,4,8,11,14,16-17H2,1-3H3.
What are the key properties of ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate?
ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate has a molecular weight of 423.51 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate is sourced from PubChem (CID 10550211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).