5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol

C30H27N3O3 — CID 135585817

IUPAC5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol
SMILESCCOc1cc2[nH]c(O)c(/C(=N/c3ccc(-c4ccccn4)cc3)c3ccccc3)c2cc1OCC
InChIInChI=1S/C30H27N3O3/c1-3-35-26-18-23-25(19-27(26)36-4-2)33-30(34)28(23)29(21-10-6-5-7-11-21)32-22-15-13-20(14-16-22)24-12-8-9-17-31-24/h5-19,33-34H,3-4H2,1-2H3/b32-29+
InChIKeyONDQCAMHTDIOJA-UUDCSCGESA-N
MW477.56 g/mol
LogP6.90
Rot. Bonds8

About 5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol

5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol (PubChem CID 135585817) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is 5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol.

Molecular Properties

Compound Name5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol
PubChem CID135585817
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Name5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol
SMILESCCOc1cc2[nH]c(O)c(/C(=N/c3ccc(-c4ccccn4)cc3)c3ccccc3)c2cc1OCC
InChIInChI=1S/C30H27N3O3/c1-3-35-26-18-23-25(19-27(26)36-4-2)33-30(34)28(23)29(21-10-6-5-7-11-21)32-22-15-13-20(14-16-22)24-12-8-9-17-31-24/h5-19,33-34H,3-4H2,1-2H3/b32-29+
InChIKeyONDQCAMHTDIOJA-UUDCSCGESA-N
XLogP6.90
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5,6-diethoxy-1H-indol-2-ol
CID 135585780
5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
CID 135585736
5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
CID 135585797
5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135585765
ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585807
2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
CID 135585795
N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide
CID 135585818
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1H-indol-2-ol
CID 135543830
5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135585820
3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide
CID 135585676
ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
CID 135837921
N-[3,5-bis[[phenyl-(4-pyridin-2-ylphenyl)methylidene]amino]phenyl]-1-phenyl-1-(4-pyridin-2-ylphenyl)methanimine
CID 140904704

Frequently Asked Questions

What is the IUPAC name of 5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol?
The IUPAC name of 5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol (CID 135585817) is 5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol.
What is the SMILES notation for 5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol?
The canonical SMILES for 5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol is CCOc1cc2[nH]c(O)c(/C(=N/c3ccc(-c4ccccn4)cc3)c3ccccc3)c2cc1OCC.
What is the InChIKey of 5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol?
The InChIKey is ONDQCAMHTDIOJA-UUDCSCGESA-N. The full InChI is InChI=1S/C30H27N3O3/c1-3-35-26-18-23-25(19-27(26)36-4-2)33-30(34)28(23)29(21-10-6-5-7-11-21)32-22-15-13-20(14-16-22)24-12-8-9-17-31-24/h5-19,33-34H,3-4H2,1-2H3/b32-29+.
What are the key properties of 5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol?
5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol has a molecular weight of 477.56 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol is sourced from PubChem (CID 135585817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).