trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium

C25H38N3O5+ — CID 58895946

IUPACtrimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1CCCCC[N+](C)(C)C
InChIInChI=1S/C25H37N3O5/c1-17-21(23(30)24(26)31)22-18(27(17)14-9-8-10-15-28(5,6)7)12-11-13-19(22)32-16-20(29)33-25(2,3)4/h11-13H,8-10,14-16H2,1-7H3,(H-,26,31)/p+1
InChIKeyYLZORTXKMSZQAI-UHFFFAOYSA-O
MW460.60 g/mol
LogP3.21
Rot. Bonds11

About trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium

trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium (PubChem CID 58895946) has the molecular formula C25H38N3O5+ and a molecular weight of 460.60 g/mol. Its IUPAC name is trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium.

Molecular Properties

Compound Nametrimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium
PubChem CID58895946
Molecular FormulaC25H38N3O5+
Molecular Weight460.60 g/mol
Exact Mass460.28
IUPAC Nametrimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1CCCCC[N+](C)(C)C
InChIInChI=1S/C25H37N3O5/c1-17-21(23(30)24(26)31)22-18(27(17)14-9-8-10-15-28(5,6)7)12-11-13-19(22)32-16-20(29)33-25(2,3)4/h11-13H,8-10,14-16H2,1-7H3,(H-,26,31)/p+1
InChIKeyYLZORTXKMSZQAI-UHFFFAOYSA-O
XLogP3.21
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[1-[[2-[2-[(4-ethoxy-2-methyl-3-oxamoylindol-1-yl)methoxy]phenyl]phenoxy]methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 58895966
tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
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
tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
CID 10814787
methyl 2-[1-[(2-chlorophenyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetate
CID 10811760
ethyl 2-[1-[12-[4-(1-ethoxy-3-methyl-1-oxobutan-2-yl)oxy-2-methyl-3-oxamoylindol-1-yl]dodecyl]-2-methyl-3-oxamoylindol-4-yl]oxy-3-methylbutanoate
CID 68546620
benzene-1,3,5-triol;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;tert-butyl 2-[1-(bromomethyl)-2-methyl-3-oxamoylindol-4-yl]oxyacetate;methane
CID 158618746
2-[2-methyl-4-(2-oxoethoxy)-1-prop-2-enylindol-3-yl]-2-oxoacetamide
CID 89359009
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
1-morpholin-4-ylethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetate
CID 25099984
2-[4-(2-cyclobutylidene-2-hydroxyethoxy)-2-methyl-1-[(4-phenylphenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 143459558
2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
CID 143459697

Frequently Asked Questions

What is the IUPAC name of trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium?
The IUPAC name of trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium (CID 58895946) is trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium.
What is the SMILES notation for trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium?
The canonical SMILES for trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium is Cc1c(C(=O)C(N)=O)c2c(OCC(=O)OC(C)(C)C)cccc2n1CCCCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium?
The InChIKey is YLZORTXKMSZQAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H37N3O5/c1-17-21(23(30)24(26)31)22-18(27(17)14-9-8-10-15-28(5,6)7)12-11-13-19(22)32-16-20(29)33-25(2,3)4/h11-13H,8-10,14-16H2,1-7H3,(H-,26,31)/p+1.
What are the key properties of trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium?
trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium has a molecular weight of 460.60 g/mol, XLogP of 3.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[5-[2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-3-oxamoylindol-1-yl]pentyl]azanium is sourced from PubChem (CID 58895946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).