sodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate

C48H49N6NaO12 — CID 157215835

IUPACsodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate
SMILESCOC(=O)c1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)O)cccc12.C[O-].O.[Na+]
InChIInChI=1S/C24H23N3O5.C23H21N3O5.CH3O.Na.H2O/c1-15-14-26(22(29)16-7-4-3-5-8-16)11-12-27(15)23(30)21(28)19-13-25-20-17(19)9-6-10-18(20)24(31)32-2;1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)18-12-24-19-16(18)8-5-9-17(19)23(30)31;1-2;;/h3-10,13,15,25H,11-12,14H2,1-2H3;2-9,12,14,24H,10-11,13H2,1H3,(H,30,31);1H3;;1H2/q;;-1;+1;/t15-;14-;;;/m11.../s1
InChIKeyVBABWYVXDRLTSV-FKZLGDKHSA-N
MW924.94 g/mol
LogP0.09
Rot. Bonds8

About sodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate

sodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate (PubChem CID 157215835) has the molecular formula C48H49N6NaO12 and a molecular weight of 924.94 g/mol. Its IUPAC name is sodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate.

Molecular Properties

Compound Namesodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate
PubChem CID157215835
Molecular FormulaC48H49N6NaO12
Molecular Weight924.94 g/mol
Exact Mass924.33
IUPAC Namesodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate
SMILESCOC(=O)c1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)O)cccc12.C[O-].O.[Na+]
InChIInChI=1S/C24H23N3O5.C23H21N3O5.CH3O.Na.H2O/c1-15-14-26(22(29)16-7-4-3-5-8-16)11-12-27(15)23(30)21(28)19-13-25-20-17(19)9-6-10-18(20)24(31)32-2;1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)18-12-24-19-16(18)8-5-9-17(19)23(30)31;1-2;;/h3-10,13,15,25H,11-12,14H2,1-2H3;2-9,12,14,24H,10-11,13H2,1H3,(H,30,31);1H3;;1H2/q;;-1;+1;/t15-;14-;;;/m11.../s1
InChIKeyVBABWYVXDRLTSV-FKZLGDKHSA-N
XLogP0.09
TPSA265.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500924.94
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate with MolForge

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Related Compounds

methyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(6-methyl-1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 72793855
methyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 73335891
ethyl 4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 90036087
ethyl 4-[(3E)-3-[hydroxy(pyridin-4-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 90036153
methyl 3-[2-[3-[4-[3-[[2-(5-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-5-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155519092
methyl 3-[2-[3-[4-[3-[[2-(7-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-7-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155520802
methyl 3-[2-[3-[4-[3-[[2-(6-methoxycarbonyl-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propylamino]-2-oxoacetyl]-1H-indole-6-carboxylate;bis(2,2,2-trifluoroacetic acid)
CID 155533147
Methyl 3-[(4-benzoylpiperazin-1-yl)(oxo)acetyl]-4-fluoro-1H-indole-7-carboxylate
CID 59058891
methyl 3-[2-[4-benzoyl-2-(trifluoromethyl)piperazin-1-yl]-2-oxo-acetyl]-1H-indole-7-carboxylate
CID 506337
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxylic acid
CID 506341
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507903
methyl 4-[[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indol-7-yl]tetrazol-2-yl]methyl]benzoate
CID 507971

Frequently Asked Questions

What is the IUPAC name of sodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate?
The IUPAC name of sodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate (CID 157215835) is sodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate.
What is the SMILES notation for sodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate?
The canonical SMILES for sodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate is COC(=O)c1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C(=O)O)cccc12.C[O-].O.[Na+].
What is the InChIKey of sodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate?
The InChIKey is VBABWYVXDRLTSV-FKZLGDKHSA-N. The full InChI is InChI=1S/C24H23N3O5.C23H21N3O5.CH3O.Na.H2O/c1-15-14-26(22(29)16-7-4-3-5-8-16)11-12-27(15)23(30)21(28)19-13-25-20-17(19)9-6-10-18(20)24(31)32-2;1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)18-12-24-19-16(18)8-5-9-17(19)23(30)31;1-2;;/h3-10,13,15,25H,11-12,14H2,1-2H3;2-9,12,14,24H,10-11,13H2,1H3,(H,30,31);1H3;;1H2/q;;-1;+1;/t15-;14-;;;/m11.../s1.
What are the key properties of sodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate?
sodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate has a molecular weight of 924.94 g/mol, XLogP of 0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylic acid;methanolate;methyl 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indole-7-carboxylate;hydrate is sourced from PubChem (CID 157215835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).