methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C33H35N5O5 — CID 90978139

IUPACmethyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccc2c(c1)OCC2
InChIInChI=1S/C33H35N5O5/c1-36-13-15-38(16-14-36)20-29(39)37(2)25-9-7-24(8-10-25)34-31(22-5-4-21-12-17-43-28(21)19-22)30-26-11-6-23(33(41)42-3)18-27(26)35-32(30)40/h4-11,18-19,30H,12-17,20H2,1-3H3,(H,35,40)/b34-31+
InChIKeyHVJWFFOZUCYTJA-WUVHBKSUSA-N
MW581.67 g/mol
LogP3.47
Rot. Bonds7

About methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 90978139) has the molecular formula C33H35N5O5 and a molecular weight of 581.67 g/mol. Its IUPAC name is methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
PubChem CID90978139
Molecular FormulaC33H35N5O5
Molecular Weight581.67 g/mol
Exact Mass581.26
IUPAC Namemethyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccc2c(c1)OCC2
InChIInChI=1S/C33H35N5O5/c1-36-13-15-38(16-14-36)20-29(39)37(2)25-9-7-24(8-10-25)34-31(22-5-4-21-12-17-43-28(21)19-22)30-26-11-6-23(33(41)42-3)18-27(26)35-32(30)40/h4-11,18-19,30H,12-17,20H2,1-3H3,(H,35,40)/b34-31+
InChIKeyHVJWFFOZUCYTJA-WUVHBKSUSA-N
XLogP3.47
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate with MolForge

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Related Compounds

N-[4-[[2,3-dihydro-1-benzofuran-6-yl-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 91089748
methyl 3-[C-(1H-indol-5-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91342051
N-[4-[[[4-(aminomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 91492392
methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91078465
methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91256729
N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-(4-propylpiperazin-1-yl)acetamide
CID 90920764
2-[4-(2-aminoethyl)piperazin-1-yl]-N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 91187464
methyl 3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91352425
N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(dimethylamino)-2-oxoethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 90933134
N-methyl-N-[4-[[(2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-2-piperidin-1-ylacetamide
CID 91142119
ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91433807
5-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]-2-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]benzamide
CID 90981549

Frequently Asked Questions

What is the IUPAC name of methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 90978139) is methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccc2c(c1)OCC2.
What is the InChIKey of methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
The InChIKey is HVJWFFOZUCYTJA-WUVHBKSUSA-N. The full InChI is InChI=1S/C33H35N5O5/c1-36-13-15-38(16-14-36)20-29(39)37(2)25-9-7-24(8-10-25)34-31(22-5-4-21-12-17-43-28(21)19-22)30-26-11-6-23(33(41)42-3)18-27(26)35-32(30)40/h4-11,18-19,30H,12-17,20H2,1-3H3,(H,35,40)/b34-31+.
What are the key properties of methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?
methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 581.67 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[C-(2,3-dihydro-1-benzofuran-6-yl)-N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90978139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).