methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate

C32H37N5O3 — CID 129267293

IUPACmethyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(C)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C32H37N5O3/c1-22-30(27-15-10-24(32(39)40-4)20-28(27)33-22)31(23-8-6-5-7-9-23)34-25-11-13-26(14-12-25)36(3)29(38)21-37-18-16-35(2)17-19-37/h5-15,20,22,33-34H,16-19,21H2,1-4H3/b31-30+
InChIKeyQJEAXQGNWPASAP-NVQSTNCTSA-N
MW539.68 g/mol
LogP4.48
Rot. Bonds7

About methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate

methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate (PubChem CID 129267293) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate
PubChem CID129267293
Molecular FormulaC32H37N5O3
Molecular Weight539.68 g/mol
Exact Mass539.29
IUPAC Namemethyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(C)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1
InChIInChI=1S/C32H37N5O3/c1-22-30(27-15-10-24(32(39)40-4)20-28(27)33-22)31(23-8-6-5-7-9-23)34-25-11-13-26(14-12-25)36(3)29(38)21-37-18-16-35(2)17-19-37/h5-15,20,22,33-34H,16-19,21H2,1-4H3/b31-30+
InChIKeyQJEAXQGNWPASAP-NVQSTNCTSA-N
XLogP4.48
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate?
The IUPAC name of methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate (CID 129267293) is methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate?
The canonical SMILES for methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(C)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1.
What is the InChIKey of methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate?
The InChIKey is QJEAXQGNWPASAP-NVQSTNCTSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-22-30(27-15-10-24(32(39)40-4)20-28(27)33-22)31(23-8-6-5-7-9-23)34-25-11-13-26(14-12-25)36(3)29(38)21-37-18-16-35(2)17-19-37/h5-15,20,22,33-34H,16-19,21H2,1-4H3/b31-30+.
What are the key properties of methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate?
methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate has a molecular weight of 539.68 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-2-methyl-3-[[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]-phenylmethylidene]-1,2-dihydroindole-6-carboxylate is sourced from PubChem (CID 129267293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).