methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate

C27H27N3O3 — CID 91483977

IUPACmethyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CNC(C)C)cc1)c1ccccc1
InChIInChI=1S/C27H27N3O3/c1-17(2)28-16-18-9-12-21(13-10-18)29-25(19-7-5-4-6-8-19)24-22-14-11-20(27(32)33-3)15-23(22)30-26(24)31/h4-15,17,24,28H,16H2,1-3H3,(H,30,31)/b29-25+
InChIKeyHKRPBVMSEDJAQV-XLVZBRSZSA-N
MW441.53 g/mol
LogP4.83
Rot. Bonds7

About methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate

methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate (PubChem CID 91483977) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
PubChem CID91483977
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Namemethyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CNC(C)C)cc1)c1ccccc1
InChIInChI=1S/C27H27N3O3/c1-17(2)28-16-18-9-12-21(13-10-18)29-25(19-7-5-4-6-8-19)24-22-14-11-20(27(32)33-3)15-23(22)30-26(24)31/h4-15,17,24,28H,16H2,1-3H3,(H,30,31)/b29-25+
InChIKeyHKRPBVMSEDJAQV-XLVZBRSZSA-N
XLogP4.83
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate with MolForge

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Related Compounds

methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90853966
methyl 3-[N-(4-carbamoylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91376806
methyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91453626
methyl 3-[N-[4-[[3-(dimethylamino)propylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90711367
methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91279111
methyl 3-[N-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91134920
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 3-[N-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91548858
methyl 4-[[(6-amino-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate
CID 91410276
methyl 3-[N-[4-[[hexyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90940071
methyl 3-[N-[4-[[2-(dimethylamino)-2-oxoethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91195755

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate (CID 91483977) is methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CNC(C)C)cc1)c1ccccc1.
What is the InChIKey of methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?
The InChIKey is HKRPBVMSEDJAQV-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-17(2)28-16-18-9-12-21(13-10-18)29-25(19-7-5-4-6-8-19)24-22-14-11-20(27(32)33-3)15-23(22)30-26(24)31/h4-15,17,24,28H,16H2,1-3H3,(H,30,31)/b29-25+.
What are the key properties of methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?
methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91483977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).