2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid

C20H23BrN2O5 — CID 143459503

IUPAC2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
SMILESC/C=C(\CCC)Cn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)ccc(Br)c21
InChIInChI=1S/C20H23BrN2O5/c1-4-6-12(5-2)9-23-11(3)16(19(26)20(22)27)17-14(28-10-15(24)25)8-7-13(21)18(17)23/h5,7-8H,4,6,9-10H2,1-3H3,(H2,22,27)(H,24,25)/b12-5+
InChIKeyUDAVEXSEYIHWEC-LFYBBSHMSA-N
MW451.32 g/mol
LogP3.59
Rot. Bonds9

About 2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid

2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid (PubChem CID 143459503) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
PubChem CID143459503
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC Name2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
SMILESC/C=C(\CCC)Cn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)ccc(Br)c21
InChIInChI=1S/C20H23BrN2O5/c1-4-6-12(5-2)9-23-11(3)16(19(26)20(22)27)17-14(28-10-15(24)25)8-7-13(21)18(17)23/h5,7-8H,4,6,9-10H2,1-3H3,(H2,22,27)(H,24,25)/b12-5+
InChIKeyUDAVEXSEYIHWEC-LFYBBSHMSA-N
XLogP3.59
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-aminoprop-2-enoyl)-1-[(2-bromophenyl)methyl]-2-methylbenzo[f]indol-4-yl]oxyacetic acid;2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]benzo[f]indol-4-yl]oxyacetic acid
CID 161392898
2-[1-[(3-methoxycyclohexyl)methyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid
CID 143459697
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 23689971
methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate;methyl 2-[[1-[(2-bromophenyl)methyl]-2-methyl-3-oxamoyl-7,8-dihydro-6H-cyclopenta[g]indol-4-yl]oxy]acetate
CID 158081215
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
2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetic acid;methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate
CID 159767961
1-[2-[3-carboxy-5-(carboxymethoxy)-2-methylbenzo[g]indol-1-yl]ethyl]-5-(carboxymethoxy)-2-methylbenzo[g]indole-3-carboxylic acid
CID 125113621
2-(1,2-dimethyl-3-oxamoylbenzo[f]indol-4-yl)oxyacetic acid;1-fluoro-2-methylbenzene
CID 142148592
2-[9-[(E)-but-2-enyl]-1-butyl-5-carbamoylcarbazol-4-yl]oxyacetic acid
CID 142148662
2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid
CID 139993761
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
4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
CID 58017198

Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid?
The IUPAC name of 2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid (CID 143459503) is 2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid is C/C=C(\CCC)Cn1c(C)c(C(=O)C(N)=O)c2c(OCC(=O)O)ccc(Br)c21.
What is the InChIKey of 2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid?
The InChIKey is UDAVEXSEYIHWEC-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-4-6-12(5-2)9-23-11(3)16(19(26)20(22)27)17-14(28-10-15(24)25)8-7-13(21)18(17)23/h5,7-8H,4,6,9-10H2,1-3H3,(H2,22,27)(H,24,25)/b12-5+.
What are the key properties of 2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid?
2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid has a molecular weight of 451.32 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-1-[(2E)-2-ethylidenepentyl]-2-methyl-3-oxamoylindol-4-yl]oxyacetic acid is sourced from PubChem (CID 143459503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).