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

C28H32N2O5 — CID 142170559

IUPAC2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1CC1CCCC(C)C1c1ccccc1
InChIInChI=1S/C28H32N2O5/c1-3-20-26(27(33)28(29)34)25-21(13-8-14-22(25)35-16-23(31)32)30(20)15-19-12-7-9-17(2)24(19)18-10-5-4-6-11-18/h4-6,8,10-11,13-14,17,19,24H,3,7,9,12,15-16H2,1-2H3,(H2,29,34)(H,31,32)
InChIKeySVZYHWJANODNHL-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.56
Rot. Bonds9

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

2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid (PubChem CID 142170559) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid
PubChem CID142170559
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid
SMILESCCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1CC1CCCC(C)C1c1ccccc1
InChIInChI=1S/C28H32N2O5/c1-3-20-26(27(33)28(29)34)25-21(13-8-14-22(25)35-16-23(31)32)30(20)15-19-12-7-9-17(2)24(19)18-10-5-4-6-11-18/h4-6,8,10-11,13-14,17,19,24H,3,7,9,12,15-16H2,1-2H3,(H2,29,34)(H,31,32)
InChIKeySVZYHWJANODNHL-UHFFFAOYSA-N
XLogP4.56
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
CID 143459697
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(2,2,2-trideuterioethyl)indol-4-yl]oxyacetate
CID 56925221
methyl 2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]-3-methylpentanoate
CID 18008135
2-[5-carbamoyl-9-(cyclobutylmethyl)carbazol-4-yl]oxyacetic acid
CID 22741302
2-[1-benzyl-3-(C-carbamoyl-N-hydroxycarbonimidoyl)-2-ethylindol-4-yl]oxyacetic acid;2-[1-benzyl-3-[(Z)-C-carbamoyl-N-methoxycarbonimidoyl]-2-ethylindol-4-yl]oxyacetic acid
CID 172923558
trideuteriomethyl 2-[1-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
CID 56925188
dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
CID 59101573
methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxy-2-methylpropanoate
CID 10835989
tert-butyl 2-[1-(benzenesulfonyl)-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
CID 10814787
methyl 2-[1-[dideuterio(phenyl)methyl]-3-oxamoyl-2-(1,1,2,2,2-pentadeuterioethyl)indol-4-yl]oxyacetate
CID 56925137
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid?
The IUPAC name of 2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid (CID 142170559) is 2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid is CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1CC1CCCC(C)C1c1ccccc1.
What is the InChIKey of 2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid?
The InChIKey is SVZYHWJANODNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-3-20-26(27(33)28(29)34)25-21(13-8-14-22(25)35-16-23(31)32)30(20)15-19-12-7-9-17(2)24(19)18-10-5-4-6-11-18/h4-6,8,10-11,13-14,17,19,24H,3,7,9,12,15-16H2,1-2H3,(H2,29,34)(H,31,32).
What are the key properties of 2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid?
2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid has a molecular weight of 476.57 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-1-[(3-methyl-2-phenylcyclohexyl)methyl]-3-oxamoylindol-4-yl]oxyacetic acid is sourced from PubChem (CID 142170559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).