2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid

C21H26N2O6 — CID 143459697

IUPAC2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
SMILESCOC1CCCC(Cn2c(C)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccc32)C1
InChIInChI=1S/C21H26N2O6/c1-12-18(20(26)21(22)27)19-15(7-4-8-16(19)29-11-17(24)25)23(12)10-13-5-3-6-14(9-13)28-2/h4,7-8,13-14H,3,5-6,9-11H2,1-2H3,(H2,22,27)(H,24,25)
InChIKeyUQXYIWAKNCJYKR-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.29
Rot. Bonds8

About 2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid

2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid (PubChem CID 143459697) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
PubChem CID143459697
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
SMILESCOC1CCCC(Cn2c(C)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccc32)C1
InChIInChI=1S/C21H26N2O6/c1-12-18(20(26)21(22)27)19-15(7-4-8-16(19)29-11-17(24)25)23(12)10-13-5-3-6-14(9-13)28-2/h4,7-8,13-14H,3,5-6,9-11H2,1-2H3,(H2,22,27)(H,24,25)
InChIKeyUQXYIWAKNCJYKR-UHFFFAOYSA-N
XLogP2.29
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-carbamoyl-9-(cyclobutylmethyl)carbazol-4-yl]oxyacetic acid
CID 22741302
2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid
CID 142170559
2-[[1-[[3,5-bis[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoyl-1H-inden-4-yl]oxy]acetic acid
CID 58896013
2-[4-(2-cyclobutylidene-2-hydroxyethoxy)-2-methyl-1-[(4-phenylphenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 143459558
methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 10811760
benzene-1,2-diol;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;tert-butyl 2-[2-methyl-1-[[2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-3-oxamoylindol-4-yl]oxyacetate;2-[1-[[2-[[4-(carboxymethoxy)-2-methyl-3-oxamoylindol-1-yl]methoxy]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
CID 158669081
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
2-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-4-yl]oxyacetic acid;2-[1-benzyl-4-[2-(methanesulfonamido)-2-oxoethoxy]-2-methylindol-3-yl]-2-oxoacetamide
CID 158711079
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
2-[2-methyl-4-(2-oxoethoxy)-1-prop-2-enylindol-3-yl]-2-oxoacetamide
CID 89359009
4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
CID 58017198
trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium
CID 58895946

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid (CID 143459697) is 2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid is COC1CCCC(Cn2c(C)c(C(=O)C(N)=O)c3c(OCC(=O)O)cccc32)C1.
What is the InChIKey of 2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid?
The InChIKey is UQXYIWAKNCJYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-12-18(20(26)21(22)27)19-15(7-4-8-16(19)29-11-17(24)25)23(12)10-13-5-3-6-14(9-13)28-2/h4,7-8,13-14H,3,5-6,9-11H2,1-2H3,(H2,22,27)(H,24,25).
What are the key properties of 2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid?
2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid has a molecular weight of 402.45 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid is sourced from PubChem (CID 143459697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).