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

C84H89N15O17 — CID 158801702

IUPACethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.CCOC(=O)CNC(=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)NCCC(=O)OCC)cccc23)CC1)c1ccccc1
InChIInChI=1S/C29H29N5O5.C28H31N5O6.C27H29N5O6/c1-3-39-24(35)12-15-31-29(38)33-23-11-7-10-21-22(18-32-26(21)23)27(36)28(37)34-16-13-20(14-17-34)25(30-2)19-8-5-4-6-9-19;1-3-39-23(34)12-13-29-28(38)31-22-11-7-10-20-21(16-30-24(20)22)25(35)27(37)33-15-14-32(17-18(33)2)26(36)19-8-5-4-6-9-19;1-3-38-22(33)15-29-27(37)30-21-11-7-10-19-20(14-28-23(19)21)24(34)26(36)32-13-12-31(16-17(32)2)25(35)18-8-5-4-6-9-18/h4-11,18,32H,3,12-17H2,1H3,(H2,31,33,38);4-11,16,18,30H,3,12-15,17H2,1-2H3,(H2,29,31,38);4-11,14,17,28H,3,12-13,15-16H2,1-2H3,(H2,29,30,37)/t;18-;17-/m.11/s1
InChIKeyITOKQSXRCMWHHR-RBUITQSESA-N
MW1580.72 g/mol
LogP9.58
Rot. Bonds23

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

ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate (PubChem CID 158801702) has the molecular formula C84H89N15O17 and a molecular weight of 1580.72 g/mol. Its IUPAC name is ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate
PubChem CID158801702
Molecular FormulaC84H89N15O17
Molecular Weight1580.72 g/mol
Exact Mass1579.66
IUPAC Nameethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.CCOC(=O)CNC(=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)NCCC(=O)OCC)cccc23)CC1)c1ccccc1
InChIInChI=1S/C29H29N5O5.C28H31N5O6.C27H29N5O6/c1-3-39-24(35)12-15-31-29(38)33-23-11-7-10-21-22(18-32-26(21)23)27(36)28(37)34-16-13-20(14-17-34)25(30-2)19-8-5-4-6-9-19;1-3-39-23(34)12-13-29-28(38)31-22-11-7-10-20-21(16-30-24(20)22)25(35)27(37)33-15-14-32(17-18(33)2)26(36)19-8-5-4-6-9-19;1-3-38-22(33)15-29-27(37)30-21-11-7-10-19-20(14-28-23(19)21)24(34)26(36)32-13-12-31(16-17(32)2)25(35)18-8-5-4-6-9-18/h4-11,18,32H,3,12-17H2,1H3,(H2,31,33,38);4-11,16,18,30H,3,12-15,17H2,1-2H3,(H2,29,31,38);4-11,14,17,28H,3,12-13,15-16H2,1-2H3,(H2,29,30,37)/t;18-;17-/m.11/s1
InChIKeyITOKQSXRCMWHHR-RBUITQSESA-N
XLogP9.58
TPSA406.78 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001580.72
LogP ≤ 59.58
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]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indol-7-yl]carbamoylamino]butanoate
CID 68179178
N-[3-[2-[4-[4-[7-acetamido-3-[2-[4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
CID 123315579
N-[3-[2-[4-[[4-[7-acetamido-3-[2-[4-[cyano(pyridin-3-yl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]phenyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
CID 123659772
N-[3-[2-[4-[4-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]benzoyl]piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
CID 144326787
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
N-[3-[2-[4-[[5-[7-acetamido-3-[2-[(4E)-4-[cyano(phenyl)methylidene]-2-methylpiperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-6-yl]-2-pyridinyl]-cyanomethylidene]piperidin-1-yl]-2-oxoacetyl]-4-fluoro-1H-indol-7-yl]acetamide
CID 163501474
2-[3-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-6,8-bis(carboxymethyl)-1,3,6,8-tetrazecan-1-yl]acetic acid
CID 174275922
2-[9-[2-[[1,3-bis[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]-2-[[3-[2-[[4-[[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-8-yl]amino]-4-oxobutanoyl]amino]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-2-oxoethyl]-1,3-bis(carboxymethyl)-1,3,6,9-tetrazacycloundec-6-yl]acetic acid
CID 174278538
ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-indol-7-yl]carbamoylamino]acetate
CID 56836008
ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-indol-7-yl]carbamoylamino]propanoate
CID 56836009
methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-indol-7-yl]carbamoylamino]butanoate
CID 56836010

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]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate?
The IUPAC name of ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate (CID 158801702) is ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate is CCOC(=O)CCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.CCOC(=O)CNC(=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)NCCC(=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]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate?
The InChIKey is ITOKQSXRCMWHHR-RBUITQSESA-N. The full InChI is InChI=1S/C29H29N5O5.C28H31N5O6.C27H29N5O6/c1-3-39-24(35)12-15-31-29(38)33-23-11-7-10-21-22(18-32-26(21)23)27(36)28(37)34-16-13-20(14-17-34)25(30-2)19-8-5-4-6-9-19;1-3-39-23(34)12-13-29-28(38)31-22-11-7-10-20-21(16-30-24(20)22)25(35)27(37)33-15-14-32(17-18(33)2)26(36)19-8-5-4-6-9-19;1-3-38-22(33)15-29-27(37)30-21-11-7-10-19-20(14-28-23(19)21)24(34)26(36)32-13-12-31(16-17(32)2)25(35)18-8-5-4-6-9-18/h4-11,18,32H,3,12-17H2,1H3,(H2,31,33,38);4-11,16,18,30H,3,12-15,17H2,1-2H3,(H2,29,31,38);4-11,14,17,28H,3,12-13,15-16H2,1-2H3,(H2,29,30,37)/t;18-;17-/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]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate?
ethyl 2-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate has a molecular weight of 1580.72 g/mol, XLogP of 9.58, 23 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]acetate;ethyl 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate;ethyl 3-[[3-[2-[4-[isocyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]propanoate is sourced from PubChem (CID 158801702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).