5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid

C23H26N2O3 — CID 67727165

IUPAC5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid
SMILESCc1c(CC(N)=O)c2ccc(CCCCC(=O)O)cc2n1Cc1ccccc1
InChIInChI=1S/C23H26N2O3/c1-16-20(14-22(24)26)19-12-11-17(7-5-6-10-23(27)28)13-21(19)25(16)15-18-8-3-2-4-9-18/h2-4,8-9,11-13H,5-7,10,14-15H2,1H3,(H2,24,26)(H,27,28)
InChIKeyBWHWGFFRHVTDDZ-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.82
Rot. Bonds9

About 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid

5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid (PubChem CID 67727165) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid
PubChem CID67727165
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid
SMILESCc1c(CC(N)=O)c2ccc(CCCCC(=O)O)cc2n1Cc1ccccc1
InChIInChI=1S/C23H26N2O3/c1-16-20(14-22(24)26)19-12-11-17(7-5-6-10-23(27)28)13-21(19)25(16)15-18-8-3-2-4-9-18/h2-4,8-9,11-13H,5-7,10,14-15H2,1H3,(H2,24,26)(H,27,28)
InChIKeyBWHWGFFRHVTDDZ-UHFFFAOYSA-N
XLogP3.82
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
2-(5-amino-1-benzyl-2-methylindol-3-yl)acetamide
CID 10732494
2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]oxybutanoic acid
CID 67726808
2-(1-benzyl-2,3-dimethylindol-6-yl)acetic acid
CID 54330061
methyl 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoate
CID 10573508
ethyl 4-[[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]-(4-ethoxy-4-oxobutyl)amino]butanoate
CID 10506180
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
4-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]butanoic acid
CID 19041730
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-ethylindol-5-yl]sulfanylbutanoic acid
CID 10573634
3-[5-bromo-1-[(4-bromophenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 22148971
2-(2-acetamido-1-benzylindol-3-yl)acetamide
CID 57105980
15-phenylpentadecanoic acid
CID 2737151

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid?
The IUPAC name of 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid (CID 67727165) is 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid?
The canonical SMILES for 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid is Cc1c(CC(N)=O)c2ccc(CCCCC(=O)O)cc2n1Cc1ccccc1.
What is the InChIKey of 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid?
The InChIKey is BWHWGFFRHVTDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-16-20(14-22(24)26)19-12-11-17(7-5-6-10-23(27)28)13-21(19)25(16)15-18-8-3-2-4-9-18/h2-4,8-9,11-13H,5-7,10,14-15H2,1H3,(H2,24,26)(H,27,28).
What are the key properties of 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid?
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid has a molecular weight of 378.47 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-6-yl]pentanoic acid is sourced from PubChem (CID 67727165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).