methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate

C24H28N2O4 — CID 10573508

IUPACmethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate
SMILESCOC(=O)CCCCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C24H28N2O4/c1-17-20(15-23(25)27)21-14-19(30-13-7-6-10-24(28)29-2)11-12-22(21)26(17)16-18-8-4-3-5-9-18/h3-5,8-9,11-12,14H,6-7,10,13,15-16H2,1-2H3,(H2,25,27)
InChIKeySNEWZCOUCBNARQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.75
Rot. Bonds10

About methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate

methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate (PubChem CID 10573508) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate.

Molecular Properties

Compound Namemethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate
PubChem CID10573508
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namemethyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate
SMILESCOC(=O)CCCCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C24H28N2O4/c1-17-20(15-23(25)27)21-14-19(30-13-7-6-10-24(28)29-2)11-12-22(21)26(17)16-18-8-4-3-5-9-18/h3-5,8-9,11-12,14H,6-7,10,13,15-16H2,1-2H3,(H2,25,27)
InChIKeySNEWZCOUCBNARQ-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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Related Compounds

5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
CID 10620653
ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
CID 10550211
2-[1-[[2-[9-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]nonoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
CID 24860468
2-[1-[[2-[7-[2-[[3-(2-amino-2-oxoethyl)-5-methoxy-2-methylindol-1-yl]methyl]phenoxy]heptoxy]phenyl]methyl]-5-methoxy-2-methylindol-3-yl]acetamide
CID 24860466
2-(5-amino-1-benzyl-2-methylindol-3-yl)acetamide
CID 10732494
ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate
CID 10506180
3-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]oxypropyl-methoxyphosphinic acid
CID 10623151
2-[5-(3-dimethoxyphosphorylpropoxy)-2-methyl-1-[(2-phenylphenyl)methyl]indol-3-yl]acetamide
CID 10768298
3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium
CID 173270913
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
ethyl 4-[3-(2-amino-2-oxoethyl)-1-benzylindol-5-yl]oxybutanoate
CID 10548672

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate?
The IUPAC name of methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate (CID 10573508) is methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate.
What is the SMILES notation for methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate?
The canonical SMILES for methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate is COC(=O)CCCCOc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1.
What is the InChIKey of methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate?
The InChIKey is SNEWZCOUCBNARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-17-20(15-23(25)27)21-14-19(30-13-7-6-10-24(28)29-2)11-12-22(21)26(17)16-18-8-4-3-5-9-18/h3-5,8-9,11-12,14H,6-7,10,13,15-16H2,1-2H3,(H2,25,27).
What are the key properties of methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate?
methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate 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 methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate is sourced from PubChem (CID 10573508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).