methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate

C28H26N4O4 — CID 91168794

IUPACmethyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN2CCNC(=O)C2)cc1)c1ccccc1
InChIInChI=1S/C28H26N4O4/c1-36-28(35)20-9-12-22-23(15-20)31-27(34)25(22)26(19-5-3-2-4-6-19)30-21-10-7-18(8-11-21)16-32-14-13-29-24(33)17-32/h2-12,15,25H,13-14,16-17H2,1H3,(H,29,33)(H,31,34)/b30-26+
InChIKeySDPGONNAZVDTAG-URGPHPNLSA-N
MW482.54 g/mol
LogP3.26
Rot. Bonds6

About methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate

methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate (PubChem CID 91168794) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate
PubChem CID91168794
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Namemethyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN2CCNC(=O)C2)cc1)c1ccccc1
InChIInChI=1S/C28H26N4O4/c1-36-28(35)20-9-12-22-23(15-20)31-27(34)25(22)26(19-5-3-2-4-6-19)30-21-10-7-18(8-11-21)16-32-14-13-29-24(33)17-32/h2-12,15,25H,13-14,16-17H2,1H3,(H,29,33)(H,31,34)/b30-26+
InChIKeySDPGONNAZVDTAG-URGPHPNLSA-N
XLogP3.26
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate with MolForge

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Related Compounds

methyl 3-[N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91548858
methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
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methyl 3-[N-(4-carbamoylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91376806
methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 91483977
methyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91453626
ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 90784307
methyl 3-[N-[4-[benzyl-(2-piperidin-1-ylacetyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91078465
methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91279111
methyl 3-[N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91352425
methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91615607
methyl 3-[N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91215946
methyl 4-[[(6-amino-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate
CID 91410276

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate (CID 91168794) is methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN2CCNC(=O)C2)cc1)c1ccccc1.
What is the InChIKey of methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate?
The InChIKey is SDPGONNAZVDTAG-URGPHPNLSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-36-28(35)20-9-12-22-23(15-20)31-27(34)25(22)26(19-5-3-2-4-6-19)30-21-10-7-18(8-11-21)16-32-14-13-29-24(33)17-32/h2-12,15,25H,13-14,16-17H2,1H3,(H,29,33)(H,31,34)/b30-26+.
What are the key properties of methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate?
methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91168794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).