ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate

C27H23N5O3 — CID 91064641

IUPACethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(Cn2ccnn2)cc1)c1ccccc1
InChIInChI=1S/C27H23N5O3/c1-2-35-27(34)20-10-13-22-23(16-20)30-26(33)24(22)25(19-6-4-3-5-7-19)29-21-11-8-18(9-12-21)17-32-15-14-28-31-32/h3-16,24H,2,17H2,1H3,(H,30,33)/b29-25+
InChIKeyLQCQQVGGVHPHGH-XLVZBRSZSA-N
MW465.51 g/mol
LogP4.36
Rot. Bonds7

About ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate

ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate (PubChem CID 91064641) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
PubChem CID91064641
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Nameethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(Cn2ccnn2)cc1)c1ccccc1
InChIInChI=1S/C27H23N5O3/c1-2-35-27(34)20-10-13-22-23(16-20)30-26(33)24(22)25(19-6-4-3-5-7-19)29-21-11-8-18(9-12-21)17-32-15-14-28-31-32/h3-16,24H,2,17H2,1H3,(H,30,33)/b29-25+
InChIKeyLQCQQVGGVHPHGH-XLVZBRSZSA-N
XLogP4.36
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate with MolForge

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Related Compounds

ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 90784307
ethyl 3-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91444861
ethyl 3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91058091
ethyl 3-[N-[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91536110
ethyl 4-[[(5,6-dimethoxy-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]benzoate
CID 91146602
methyl 2-oxo-3-[N-[4-[(3-oxopiperazin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 91168794
methyl 3-[N-(4-carbamoylphenyl)-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91376806
ethyl 3-[N-[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90817725
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-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91453626
methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90853966
methyl 2-oxo-3-[C-phenyl-N-[4-[(propan-2-ylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
CID 91483977

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?
The IUPAC name of ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate (CID 91064641) is ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate is CCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(Cn2ccnn2)cc1)c1ccccc1.
What is the InChIKey of ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?
The InChIKey is LQCQQVGGVHPHGH-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-2-35-27(34)20-10-13-22-23(16-20)30-26(33)24(22)25(19-6-4-3-5-7-19)29-21-11-8-18(9-12-21)17-32-15-14-28-31-32/h3-16,24H,2,17H2,1H3,(H,30,33)/b29-25+.
What are the key properties of ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?
ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3-[C-phenyl-N-[4-(triazol-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91064641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).