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

C97H91N15O17 — CID 159214447

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
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.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccccc4C(=O)OCC)cccc23)CC1)c1ccccc1
InChIInChI=1S/C33H29N5O5.2C32H31N5O6/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/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)/t;2*20-/m.11/s1
InChIKeyKQWUUVPDTHIPNL-LUTYKFIBSA-N
MW1738.88 g/mol
LogP15.21
Rot. Bonds21

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

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 (PubChem CID 159214447) has the molecular formula C97H91N15O17 and a molecular weight of 1738.88 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.

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
PubChem CID159214447
Molecular FormulaC97H91N15O17
Molecular Weight1738.88 g/mol
Exact Mass1737.67
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
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.[C-]#[N+]C(=C1CCN(C(=O)C(=O)c2c[nH]c3c(NC(=O)Nc4ccccc4C(=O)OCC)cccc23)CC1)c1ccccc1
InChIInChI=1S/C33H29N5O5.2C32H31N5O6/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/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)/t;2*20-/m.11/s1
InChIKeyKQWUUVPDTHIPNL-LUTYKFIBSA-N
XLogP15.21
TPSA406.78 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001738.88
LogP ≤ 515.21
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

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 with MolForge

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Related Compounds

ethyl 3-[[4-[2-amino-1-[[4-(1H-indol-3-yl)cyclohexyl]amino]-2-oxoethyl]piperidine-1-carbonyl]amino]benzoate
CID 57344219
1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea
CID 157693286
1-[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea;ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate;1-(4-isocyanophenyl)-3-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]urea;1-[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]-3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]urea
CID 160931112
ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-indol-7-yl]carbamoylamino]butanoate
CID 56836011
ethyl 6-[[3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-indol-7-yl]carbamoylamino]hexanoate
CID 56836012
methyl 2-[[3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-indol-7-yl]carbamoylamino]benzoate
CID 56836080
ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-indol-7-yl]carbamoylamino]benzoate
CID 56836081
ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-indol-7-yl]carbamoylamino]benzoate
CID 56836082
ethyl 4-[[3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-indol-7-yl]carbamoylamino]benzoate
CID 56836083
dimethyl 5-[[3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate
CID 56836146
ethyl 2-[[3-[2-[4-[cyano(phenyl)methylene]-1-piperidyl]-2-oxo-acetyl]-1H-indol-7-yl]carbamoylamino]benzoate
CID 56836214
dimethyl 5-[[3-[2-[4-[cyano(phenyl)methylene]-1-piperidyl]-2-oxo-acetyl]-1H-indol-7-yl]carbamoylamino]benzene-1,3-dicarboxylate
CID 56836215

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?
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 (CID 159214447) 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.
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?
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 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.[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?
The InChIKey is KQWUUVPDTHIPNL-LUTYKFIBSA-N. The full InChI is InChI=1S/C33H29N5O5.2C32H31N5O6/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/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)/t;2*20-/m.11/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?
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 has a molecular weight of 1738.88 g/mol, XLogP of 15.21, 21 rotatable bonds, 9 hydrogen bond donors, and 17 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 is sourced from PubChem (CID 159214447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).