2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid

C26H24N2O5 — CID 24951187

IUPAC2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid
SMILESCCc1c(C(=O)C(=O)NC)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIInChI=1S/C26H24N2O5/c1-3-19-22(25(31)26(32)27-2)23-20(33-15-21(29)30)13-17-11-7-8-12-18(17)24(23)28(19)14-16-9-5-4-6-10-16/h4-13H,3,14-15H2,1-2H3,(H,27,32)(H,29,30)
InChIKeyDFLOVWUYFNEBFH-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.80
Rot. Bonds8

About 2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid

2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid (PubChem CID 24951187) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid
PubChem CID24951187
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid
SMILESCCc1c(C(=O)C(=O)NC)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1
InChIInChI=1S/C26H24N2O5/c1-3-19-22(25(31)26(32)27-2)23-20(33-15-21(29)30)13-17-11-7-8-12-18(17)24(23)28(19)14-16-9-5-4-6-10-16/h4-13H,3,14-15H2,1-2H3,(H,27,32)(H,29,30)
InChIKeyDFLOVWUYFNEBFH-UHFFFAOYSA-N
XLogP3.80
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.80
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

methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 10275279
methyl 2-(1-benzyl-2-ethylbenzo[g]indol-4-yl)oxyacetate;methyl 2-(1-benzyl-2-ethyl-3-oxamoylbenzo[g]indol-4-yl)oxyacetate
CID 159717028
methyl 2-[3-(2-amino-1-hydroxy-2-oxoethyl)-1-benzyl-2-ethylbenzo[g]indol-4-yl]oxyacetate
CID 142154585
2-[7-(2-amino-2-oxoethyl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetic acid
CID 20769027
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
methyl 2-[7-(3-amino-3-oxoprop-1-en-2-yl)-11-benzylbenzo[a]carbazol-6-yl]oxyacetate
CID 20769054
methyl 2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[g]indol-4-yl]oxyacetate
CID 10208405
2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-ethyl-6-methylindol-4-yl]oxyacetic acid
CID 70009669
2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
2-[5-[10-(carboxymethoxy)phenanthren-4-yl]phenanthren-9-yl]oxyacetic acid
CID 176819824
dimethyl (2S)-2-[[2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetyl]amino]butanedioate
CID 59101573
2-[3-[2-(carboxymethoxy)phenanthren-3-yl]phenanthren-2-yl]oxyacetic acid
CID 176819800

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid (CID 24951187) is 2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid is CCc1c(C(=O)C(=O)NC)c2c(OCC(=O)O)cc3ccccc3c2n1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid?
The InChIKey is DFLOVWUYFNEBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-3-19-22(25(31)26(32)27-2)23-20(33-15-21(29)30)13-17-11-7-8-12-18(17)24(23)28(19)14-16-9-5-4-6-10-16/h4-13H,3,14-15H2,1-2H3,(H,27,32)(H,29,30).
What are the key properties of 2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid?
2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid has a molecular weight of 444.49 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-2-ethyl-3-[2-(methylamino)-2-oxoacetyl]benzo[g]indol-4-yl]oxyacetic acid is sourced from PubChem (CID 24951187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).