sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate

C26H21N2NaO5 — CID 23689971

IUPACsodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C26H22N2O5.Na/c1-16-23(25(31)26(27)32)24-20(11-6-12-21(24)33-15-22(29)30)28(16)14-17-7-5-10-19(13-17)18-8-3-2-4-9-18;/h2-13H,14-15H2,1H3,(H2,27,32)(H,29,30);/q;+1/p-1
InChIKeyNBVYQZUQVQVZIT-UHFFFAOYSA-M
MW464.45 g/mol
LogP-0.53
Rot. Bonds8

About sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate

sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate (PubChem CID 23689971) has the molecular formula C26H21N2NaO5 and a molecular weight of 464.45 g/mol. Its IUPAC name is sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate.

Molecular Properties

Compound Namesodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
PubChem CID23689971
Molecular FormulaC26H21N2NaO5
Molecular Weight464.45 g/mol
Exact Mass464.13
IUPAC Namesodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate
SMILESCc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc(-c2ccccc2)c1.[Na+]
InChIInChI=1S/C26H22N2O5.Na/c1-16-23(25(31)26(27)32)24-20(11-6-12-21(24)33-15-22(29)30)28(16)14-17-7-5-10-19(13-17)18-8-3-2-4-9-18;/h2-13H,14-15H2,1H3,(H2,27,32)(H,29,30);/q;+1/p-1
InChIKeyNBVYQZUQVQVZIT-UHFFFAOYSA-M
XLogP-0.53
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-methyl-3-oxamoyl-1-[(4-phenylphenyl)methyl]indol-4-yl]oxyacetate
CID 58895980
2-[4-(2-cyclobutylidene-2-hydroxyethoxy)-2-methyl-1-[(4-phenylphenyl)methyl]indol-3-yl]-2-oxoacetamide
CID 143459558
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-chloroacetamide
CID 59170411
2-[1-[[3-(4-fluorophenyl)phenyl]methyl]-2-methyl-3-oxamoylbenzo[f]indol-4-yl]oxyacetic acid
CID 139993761
2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2,2-difluoroacetamide
CID 16657120
4-[[2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetyl]sulfamoyl]butanoic acid
CID 58017198
1-morpholin-4-ylethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxyacetate
CID 25099984
dibenzyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanedioate
CID 59170305
benzyl (2S)-2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxypropanoate
CID 10552313
ethyl 2-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)oxy-2-fluoroacetate
CID 59170400
2-[1-benzyl-2-ethyl-4-(2-oxopropoxy)indol-3-yl]-2-oxoacetamide
CID 20592741
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

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate?
The IUPAC name of sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate (CID 23689971) is sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate.
What is the SMILES notation for sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate?
The canonical SMILES for sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate is Cc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc(-c2ccccc2)c1.[Na+].
What is the InChIKey of sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate?
The InChIKey is NBVYQZUQVQVZIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22N2O5.Na/c1-16-23(25(31)26(27)32)24-20(11-6-12-21(24)33-15-22(29)30)28(16)14-17-7-5-10-19(13-17)18-8-3-2-4-9-18;/h2-13H,14-15H2,1H3,(H2,27,32)(H,29,30);/q;+1/p-1.
What are the key properties of sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate?
sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate has a molecular weight of 464.45 g/mol, XLogP of -0.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-methyl-3-oxamoyl-1-[(3-phenylphenyl)methyl]indol-4-yl]oxyacetate is sourced from PubChem (CID 23689971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).