ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate

C128H120N20O23 — CID 158194959

IUPACethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)c1.CCOC(=O)c1ccccc1NC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.COC(=O)c1ccccc1NC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccccc4C(=O)OCC)cccc23)CC1)c1ccccc1
InChIInChI=1S/C33H29N5O5.2C32H31N5O6.C31H29N5O6/c1-3-43-32(41)24-12-7-8-14-26(24)36-33(42)37-27-15-9-13-23-25(20-35-29(23)27)30(39)31(40)38-18-16-22(17-19-38)28(34-2)21-10-5-4-6-11-21;1-3-43-31(41)22-11-7-12-23(17-22)34-32(42)35-26-14-8-13-24-25(18-33-27(24)26)28(38)30(40)37-16-15-36(19-20(37)2)29(39)21-9-5-4-6-10-21;1-3-43-31(41)23-12-7-8-14-25(23)34-32(42)35-26-15-9-13-22-24(18-33-27(22)26)28(38)30(40)37-17-16-36(19-20(37)2)29(39)21-10-5-4-6-11-21;1-19-18-35(28(38)20-9-4-3-5-10-20)15-16-36(19)29(39)27(37)23-17-32-26-21(23)12-8-14-25(26)34-31(41)33-24-13-7-6-11-22(24)30(40)42-2/h4-15,20,35H,3,16-19H2,1H3,(H2,36,37,42);4-14,17-18,20,33H,3,15-16,19H2,1-2H3,(H2,34,35,42);4-15,18,20,33H,3,16-17,19H2,1-2H3,(H2,34,35,42);3-14,17,19,32H,15-16,18H2,1-2H3,(H2,33,34,41)/t;2*20-;19-/m.111/s1
InChIKeyGAFPKLVBSRGBKO-SRHFCAESSA-N
MW2306.48 g/mol
LogP19.37
Rot. Bonds27

About ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate

ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate (PubChem CID 158194959) has the molecular formula C128H120N20O23 and a molecular weight of 2306.48 g/mol. Its IUPAC name is ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
PubChem CID158194959
Molecular FormulaC128H120N20O23
Molecular Weight2306.48 g/mol
Exact Mass2304.88
IUPAC Nameethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)c1.CCOC(=O)c1ccccc1NC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.COC(=O)c1ccccc1NC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccccc4C(=O)OCC)cccc23)CC1)c1ccccc1
InChIInChI=1S/C33H29N5O5.2C32H31N5O6.C31H29N5O6/c1-3-43-32(41)24-12-7-8-14-26(24)36-33(42)37-27-15-9-13-23-25(20-35-29(23)27)30(39)31(40)38-18-16-22(17-19-38)28(34-2)21-10-5-4-6-11-21;1-3-43-31(41)22-11-7-12-23(17-22)34-32(42)35-26-14-8-13-24-25(18-33-27(24)26)28(38)30(40)37-16-15-36(19-20(37)2)29(39)21-9-5-4-6-10-21;1-3-43-31(41)23-12-7-8-14-25(23)34-32(42)35-26-15-9-13-22-24(18-33-27(22)26)28(38)30(40)37-17-16-36(19-20(37)2)29(39)21-10-5-4-6-11-21;1-19-18-35(28(38)20-9-4-3-5-10-20)15-16-36(19)29(39)27(37)23-17-32-26-21(23)12-8-14-25(26)34-31(41)33-24-13-7-6-11-22(24)30(40)42-2/h4-15,20,35H,3,16-19H2,1H3,(H2,36,37,42);4-14,17-18,20,33H,3,15-16,19H2,1-2H3,(H2,34,35,42);4-15,18,20,33H,3,16-17,19H2,1-2H3,(H2,34,35,42);3-14,17,19,32H,15-16,18H2,1-2H3,(H2,33,34,41)/t;2*20-;19-/m.111/s1
InChIKeyGAFPKLVBSRGBKO-SRHFCAESSA-N
XLogP19.37
TPSA547.69 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms171
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002306.48
LogP ≤ 519.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate (CID 158194959) is ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)Nc2cccc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)C[C@H]4C)c[nH]c23)c1.CCOC(=O)c1ccccc1NC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.COC(=O)c1ccccc1NC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccccc4C(=O)OCC)cccc23)CC1)c1ccccc1.
What is the InChIKey of ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
The InChIKey is GAFPKLVBSRGBKO-SRHFCAESSA-N. The full InChI is InChI=1S/C33H29N5O5.2C32H31N5O6.C31H29N5O6/c1-3-43-32(41)24-12-7-8-14-26(24)36-33(42)37-27-15-9-13-23-25(20-35-29(23)27)30(39)31(40)38-18-16-22(17-19-38)28(34-2)21-10-5-4-6-11-21;1-3-43-31(41)22-11-7-12-23(17-22)34-32(42)35-26-14-8-13-24-25(18-33-27(24)26)28(38)30(40)37-16-15-36(19-20(37)2)29(39)21-9-5-4-6-10-21;1-3-43-31(41)23-12-7-8-14-25(23)34-32(42)35-26-15-9-13-22-24(18-33-27(22)26)28(38)30(40)37-17-16-36(19-20(37)2)29(39)21-10-5-4-6-11-21;1-19-18-35(28(38)20-9-4-3-5-10-20)15-16-36(19)29(39)27(37)23-17-32-26-21(23)12-8-14-25(26)34-31(41)33-24-13-7-6-11-22(24)30(40)42-2/h4-15,20,35H,3,16-19H2,1H3,(H2,36,37,42);4-14,17-18,20,33H,3,15-16,19H2,1-2H3,(H2,34,35,42);4-15,18,20,33H,3,16-17,19H2,1-2H3,(H2,34,35,42);3-14,17,19,32H,15-16,18H2,1-2H3,(H2,33,34,41)/t;2*20-;19-/m.111/s1.
What are the key properties of ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate?
ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate has a molecular weight of 2306.48 g/mol, XLogP of 19.37, 27 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;ethyl 2-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate;methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzoate is sourced from PubChem (CID 158194959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).