4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid

C22H24N2O4 — CID 54108878

IUPAC4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid
SMILESCc1c(OCCCC(=O)O)ccc2c1c(C(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C22H24N2O4/c1-14-18(28-12-6-9-19(25)26)11-10-17-20(14)21(22(23)27)15(2)24(17)13-16-7-4-3-5-8-16/h3-5,7-8,10-11H,6,9,12-13H2,1-2H3,(H2,23,27)(H,25,26)
InChIKeyNFRBFGQAIFYPGJ-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.65
Rot. Bonds8

About 4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid

4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid (PubChem CID 54108878) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid.

Molecular Properties

Compound Name4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid
PubChem CID54108878
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid
SMILESCc1c(OCCCC(=O)O)ccc2c1c(C(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C22H24N2O4/c1-14-18(28-12-6-9-19(25)26)11-10-17-20(14)21(22(23)27)15(2)24(17)13-16-7-4-3-5-8-16/h3-5,7-8,10-11H,6,9,12-13H2,1-2H3,(H2,23,27)(H,25,26)
InChIKeyNFRBFGQAIFYPGJ-UHFFFAOYSA-N
XLogP3.65
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
CID 58017198
4-(1-benzyl-2-oxoquinolin-4-yl)oxybutanoic acid
CID 53212411
1-benzyl-5-hydroxy-2-methylindole-3-carboxamide
CID 3843286
5-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxypentanoic acid
CID 10620653
1-benzyl-5-hydroxy-2,6-dimethylindole-3-carboxamide
CID 3852732
1-benzyl-2,5-dimethyl-4-(4-methylphenyl)pyrrole-3-carboxamide
CID 3458607
2-[4-(2-amino-2-oxoethoxy)-1-benzyl-2-methylpyrrolo[3,2-c]pyridin-3-yl]-2-oxoacetamide
CID 143459495
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
4-benzyl-1-ethyl-5-hydroxy-2-methylindole-3-carboxamide
CID 175327218
4-(1-benzyl-3-ethoxycarbonyloxy-2-methyl-6-pyridin-3-ylindol-5-yl)oxybutanoic acid
CID 68837288
methyl 3-[1-benzyl-4-carbamoyl-3-(4-methoxy-3-methylphenyl)-5-methylpyrrol-2-yl]propanoate
CID 3448433
4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid
CID 54302405

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid?
The IUPAC name of 4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid (CID 54108878) is 4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid.
What is the SMILES notation for 4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid?
The canonical SMILES for 4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid is Cc1c(OCCCC(=O)O)ccc2c1c(C(N)=O)c(C)n2Cc1ccccc1.
What is the InChIKey of 4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid?
The InChIKey is NFRBFGQAIFYPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14-18(28-12-6-9-19(25)26)11-10-17-20(14)21(22(23)27)15(2)24(17)13-16-7-4-3-5-8-16/h3-5,7-8,10-11H,6,9,12-13H2,1-2H3,(H2,23,27)(H,25,26).
What are the key properties of 4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid?
4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid is sourced from PubChem (CID 54108878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).