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

C23H26N2O4 — CID 10548672

IUPACethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2c(c1)c(CC(N)=O)cn2Cc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-2-28-23(27)9-6-12-29-19-10-11-21-20(14-19)18(13-22(24)26)16-25(21)15-17-7-4-3-5-8-17/h3-5,7-8,10-11,14,16H,2,6,9,12-13,15H2,1H3,(H2,24,26)
InChIKeyNVZSGSFNRCORSY-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.44
Rot. Bonds10

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

ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate (PubChem CID 10548672) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate
PubChem CID10548672
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Nameethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1ccc2c(c1)c(CC(N)=O)cn2Cc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-2-28-23(27)9-6-12-29-19-10-11-21-20(14-19)18(13-22(24)26)16-25(21)15-17-7-4-3-5-8-17/h3-5,7-8,10-11,14,16H,2,6,9,12-13,15H2,1H3,(H2,24,26)
InChIKeyNVZSGSFNRCORSY-UHFFFAOYSA-N
XLogP3.44
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183538
ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
CID 10550211
2-[1-benzyl-5-[3-[3-(4-methylphenoxy)phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183554
2-[1-benzyl-5-[3-(3-phenoxyphenoxy)propoxy]indol-3-yl]acetic acid
CID 122183553
methyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10859841
2-[1-benzyl-5-[3-[3-[(4-fluorophenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183561
benzyl 2-(1-benzyl-5-methoxyindol-3-yl)acetate
CID 10667803
methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate
CID 10573508
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
2-[5-butoxy-1-[(3-butoxyphenyl)methyl]indol-3-yl]-1-pyrrolidin-1-ylethanone
CID 70294628
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
CID 10620653
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate?
The IUPAC name of ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate (CID 10548672) is ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate is CCOC(=O)CCCOc1ccc2c(c1)c(CC(N)=O)cn2Cc1ccccc1.
What is the InChIKey of ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate?
The InChIKey is NVZSGSFNRCORSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-2-28-23(27)9-6-12-29-19-10-11-21-20(14-19)18(13-22(24)26)16-25(21)15-17-7-4-3-5-8-17/h3-5,7-8,10-11,14,16H,2,6,9,12-13,15H2,1H3,(H2,24,26).
What are the key properties of ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate?
ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate has a molecular weight of 394.47 g/mol, XLogP of 3.44, 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-benzylindol-5-yl]oxybutanoate is sourced from PubChem (CID 10548672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).