5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid

C23H26N2O4 — CID 10620653

IUPAC5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
SMILESCc1c(CC(N)=O)c2cc(OCCCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-16-19(14-22(24)26)20-13-18(29-12-6-5-9-23(27)28)10-11-21(20)25(16)15-17-7-3-2-4-8-17/h2-4,7-8,10-11,13H,5-6,9,12,14-15H2,1H3,(H2,24,26)(H,27,28)
InChIKeyMBATZGDXOVMVDM-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.66
Rot. Bonds10

About 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid

5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid (PubChem CID 10620653) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid.

Molecular Properties

Compound Name5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
PubChem CID10620653
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
SMILESCc1c(CC(N)=O)c2cc(OCCCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C23H26N2O4/c1-16-19(14-22(24)26)20-13-18(29-12-6-5-9-23(27)28)10-11-21(20)25(16)15-17-7-3-2-4-8-17/h2-4,7-8,10-11,13H,5-6,9,12,14-15H2,1H3,(H2,24,26)(H,27,28)
InChIKeyMBATZGDXOVMVDM-UHFFFAOYSA-N
XLogP3.66
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
ethyl 4-[1-benzyl-3-(2-methoxy-2-oxoethyl)-2-methylindol-5-yl]oxybutanoate
CID 10550211
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid
CID 67727165
2-(5-amino-1-benzyl-2-methylindol-3-yl)acetamide
CID 10732494
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-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
3-[3-(aminomethyl)-1-benzyl-2-methylindol-5-yl]oxypropoxy-hydroxy-oxophosphanium
CID 173270913
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
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate
CID 10506180

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid?
The IUPAC name of 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid (CID 10620653) is 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid.
What is the SMILES notation for 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid?
The canonical SMILES for 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid is Cc1c(CC(N)=O)c2cc(OCCCCC(=O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid?
The InChIKey is MBATZGDXOVMVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-16-19(14-22(24)26)20-13-18(29-12-6-5-9-23(27)28)10-11-21(20)25(16)15-17-7-3-2-4-8-17/h2-4,7-8,10-11,13H,5-6,9,12,14-15H2,1H3,(H2,24,26)(H,27,28).
What are the key properties of 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid?
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid is sourced from PubChem (CID 10620653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).