2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid

C23H27NO3 — CID 143459761

IUPAC2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid
SMILESCc1c(C)n(Cc2ccccc2)c2cccc(OC(CC(C)C)C(=O)O)c12
InChIInChI=1S/C23H27NO3/c1-15(2)13-21(23(25)26)27-20-12-8-11-19-22(20)16(3)17(4)24(19)14-18-9-6-5-7-10-18/h5-12,15,21H,13-14H2,1-4H3,(H,25,26)
InChIKeyZQCIPDCWMSDDEL-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.18
Rot. Bonds7

About 2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid

2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid (PubChem CID 143459761) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid
PubChem CID143459761
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid
SMILESCc1c(C)n(Cc2ccccc2)c2cccc(OC(CC(C)C)C(=O)O)c12
InChIInChI=1S/C23H27NO3/c1-15(2)13-21(23(25)26)27-20-12-8-11-19-22(20)16(3)17(4)24(19)14-18-9-6-5-7-10-18/h5-12,15,21H,13-14H2,1-4H3,(H,25,26)
InChIKeyZQCIPDCWMSDDEL-UHFFFAOYSA-N
XLogP5.18
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-methoxy-2,3-dimethylindole
CID 102087023
methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate
CID 59170301
dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate
CID 59170305
benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate
CID 10552313
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
methyl 2-[1-benzyl-3-[(E)-C-carbamoyl-N-methoxycarbonimidoyl]-2-methylindol-4-yl]oxypropanoate
CID 91192628
ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
CID 59170400
benzyl (2R)-2-(1-benzyl-2-methylindol-4-yl)oxypropanoate
CID 10573011
methyl 1-benzyl-4-(2-methoxy-2-oxoethoxy)-2-methylindole-3-carboxylate
CID 58895959
2-(9-benzyl-5-methylcarbazol-4-yl)oxyacetic acid
CID 143459807
2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide
CID 71194073
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
CID 16657120

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid?
The IUPAC name of 2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid (CID 143459761) is 2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid.
What is the SMILES notation for 2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid?
The canonical SMILES for 2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid is Cc1c(C)n(Cc2ccccc2)c2cccc(OC(CC(C)C)C(=O)O)c12.
What is the InChIKey of 2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid?
The InChIKey is ZQCIPDCWMSDDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-15(2)13-21(23(25)26)27-20-12-8-11-19-22(20)16(3)17(4)24(19)14-18-9-6-5-7-10-18/h5-12,15,21H,13-14H2,1-4H3,(H,25,26).
What are the key properties of 2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid?
2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid has a molecular weight of 365.47 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid is sourced from PubChem (CID 143459761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).