1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride

C98H107Cl2N15O13 — CID 159110273

IUPAC1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCN(C)CC3)c3ccccc3)c(O)[nH]c2c1.CN1CCN(CC(=O)N2CCc3cc(N)ccc32)CC1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCN(C)CC3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\OC)c1ccccc1.Cl.Cl
InChIInChI=1S/C33H35N5O4.C32H33N5O4.C18H15NO4.C15H22N4O.2ClH/c1-3-42-33(41)24-9-11-26-27(20-24)35-32(40)30(26)31(22-7-5-4-6-8-22)34-25-10-12-28-23(19-25)13-14-38(28)29(39)21-37-17-15-36(2)16-18-37;1-35-14-16-36(17-15-35)20-28(38)37-13-12-22-18-24(9-11-27(22)37)33-30(21-6-4-3-5-7-21)29-25-10-8-23(32(40)41-2)19-26(25)34-31(29)39;1-22-16(11-6-4-3-5-7-11)15-13-9-8-12(18(21)23-2)10-14(13)19-17(15)20;1-17-6-8-18(9-7-17)11-15(20)19-5-4-12-10-13(16)2-3-14(12)19;;/h4-12,19-20,35,40H,3,13-18,21H2,1-2H3;3-11,18-19,34,39H,12-17,20H2,1-2H3;3-10H,1-2H3,(H,19,20);2-3,10H,4-9,11,16H2,1H3;2*1H/b34-31+;33-30+;16-15-;;;
InChIKeyQRPJUWPTUMSAQA-ZDSZDSPASA-N
MW1773.93 g/mol
LogP12.51
Rot. Bonds18

About 1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride

1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride (PubChem CID 159110273) has the molecular formula C98H107Cl2N15O13 and a molecular weight of 1773.93 g/mol. Its IUPAC name is 1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride.

Molecular Properties

Compound Name1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride
PubChem CID159110273
Molecular FormulaC98H107Cl2N15O13
Molecular Weight1773.93 g/mol
Exact Mass1771.75
IUPAC Name1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCN(C)CC3)c3ccccc3)c(O)[nH]c2c1.CN1CCN(CC(=O)N2CCc3cc(N)ccc32)CC1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCN(C)CC3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\OC)c1ccccc1.Cl.Cl
InChIInChI=1S/C33H35N5O4.C32H33N5O4.C18H15NO4.C15H22N4O.2ClH/c1-3-42-33(41)24-9-11-26-27(20-24)35-32(40)30(26)31(22-7-5-4-6-8-22)34-25-10-12-28-23(19-25)13-14-38(28)29(39)21-37-17-15-36(2)16-18-37;1-35-14-16-36(17-15-35)20-28(38)37-13-12-22-18-24(9-11-27(22)37)33-30(21-6-4-3-5-7-21)29-25-10-8-23(32(40)41-2)19-26(25)34-31(29)39;1-22-16(11-6-4-3-5-7-11)15-13-9-8-12(18(21)23-2)10-14(13)19-17(15)20;1-17-6-8-18(9-7-17)11-15(20)19-5-4-12-10-13(16)2-3-14(12)19;;/h4-12,19-20,35,40H,3,13-18,21H2,1-2H3;3-11,18-19,34,39H,12-17,20H2,1-2H3;3-10H,1-2H3,(H,19,20);2-3,10H,4-9,11,16H2,1H3;2*1H/b34-31+;33-30+;16-15-;;;
InChIKeyQRPJUWPTUMSAQA-ZDSZDSPASA-N
XLogP12.51
TPSA320.38 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001773.93
LogP ≤ 512.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride with MolForge

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Related Compounds

cyclopentylmethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 136600557
bis(methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate);propan-2-yl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 157135799
methyl 3-[C-(4-fluorophenyl)-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate
CID 158399551
ethyl 2-hydroxy-3-[C-phenyl-N-[1-(2-piperidin-1-ylacetyl)-2,3-dihydroindol-5-yl]carbonimidoyl]-1H-indole-6-carboxylate;methyl 3-[N-[1-[2-(2,6-dimethylmorpholin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 158417345
propan-2-yl 2-hydroxy-3-[N-[1-(2-morpholin-4-ylacetyl)-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 136981343
methyl 2-hydroxy-3-[N-[4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135914548
methyl 2-hydroxy-3-[N-[4-[[3-(4-methylpiperazin-1-yl)-2-oxopropyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 137196780
acetyl acetate;N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide;ethoxybenzene;ethylperoxyethane;methyl (3E)-1-acetyl-3-[ethoxy(phenyl)methylidene]-2-oxoindole-6-carboxylate;methyl 1-acetyl-2-oxo-3H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-oxo-1,3-dihydroindole-6-carboxylate
CID 159966576
methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585870
4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
methyl 3-[N-[4-[[2,2-dideuterio-2-(4-methylpiperazin-1-yl)acetyl]-(trideuteriomethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 136997043
methyl 2-hydroxy-3-[N-[3-methoxy-1-[2-(1-methylpiperidin-4-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 136981337

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride?
The IUPAC name of 1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride (CID 159110273) is 1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride.
What is the SMILES notation for 1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride?
The canonical SMILES for 1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride is CCOC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCN(C)CC3)c3ccccc3)c(O)[nH]c2c1.CN1CCN(CC(=O)N2CCc3cc(N)ccc32)CC1.COC(=O)c1ccc2c(/C(=N/c3ccc4c(c3)CCN4C(=O)CN3CCN(C)CC3)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\OC)c1ccccc1.Cl.Cl.
What is the InChIKey of 1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride?
The InChIKey is QRPJUWPTUMSAQA-ZDSZDSPASA-N. The full InChI is InChI=1S/C33H35N5O4.C32H33N5O4.C18H15NO4.C15H22N4O.2ClH/c1-3-42-33(41)24-9-11-26-27(20-24)35-32(40)30(26)31(22-7-5-4-6-8-22)34-25-10-12-28-23(19-25)13-14-38(28)29(39)21-37-17-15-36(2)16-18-37;1-35-14-16-36(17-15-35)20-28(38)37-13-12-22-18-24(9-11-27(22)37)33-30(21-6-4-3-5-7-21)29-25-10-8-23(32(40)41-2)19-26(25)34-31(29)39;1-22-16(11-6-4-3-5-7-11)15-13-9-8-12(18(21)23-2)10-14(13)19-17(15)20;1-17-6-8-18(9-7-17)11-15(20)19-5-4-12-10-13(16)2-3-14(12)19;;/h4-12,19-20,35,40H,3,13-18,21H2,1-2H3;3-11,18-19,34,39H,12-17,20H2,1-2H3;3-10H,1-2H3,(H,19,20);2-3,10H,4-9,11,16H2,1H3;2*1H/b34-31+;33-30+;16-15-;;;.
What are the key properties of 1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride?
1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride has a molecular weight of 1773.93 g/mol, XLogP of 12.51, 18 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2,3-dihydroindol-1-yl)-2-(4-methylpiperazin-1-yl)ethanone;ethyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl 2-hydroxy-3-[N-[1-[2-(4-methylpiperazin-1-yl)acetyl]-2,3-dihydroindol-5-yl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate;methyl (3Z)-3-[methoxy(phenyl)methylidene]-2-oxo-1H-indole-6-carboxylate;dihydrochloride is sourced from PubChem (CID 159110273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).