5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol

C27H29N3O3 — CID 135585736

IUPAC5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
SMILESCCOc1cc2[nH]c(O)c(/C(=N/c3ccc(CNC)cc3)c3ccccc3)c2cc1OCC
InChIInChI=1S/C27H29N3O3/c1-4-32-23-15-21-22(16-24(23)33-5-2)30-27(31)25(21)26(19-9-7-6-8-10-19)29-20-13-11-18(12-14-20)17-28-3/h6-16,28,30-31H,4-5,17H2,1-3H3/b29-26+
InChIKeyVRICZFNZIOHHOP-PBBVDAKRSA-N
MW443.55 g/mol
LogP5.56
Rot. Bonds9

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

5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol (PubChem CID 135585736) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol.

Molecular Properties

Compound Name5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
PubChem CID135585736
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
SMILESCCOc1cc2[nH]c(O)c(/C(=N/c3ccc(CNC)cc3)c3ccccc3)c2cc1OCC
InChIInChI=1S/C27H29N3O3/c1-4-32-23-15-21-22(16-24(23)33-5-2)30-27(31)25(21)26(19-9-7-6-8-10-19)29-20-13-11-18(12-14-20)17-28-3/h6-16,28,30-31H,4-5,17H2,1-3H3/b29-26+
InChIKeyVRICZFNZIOHHOP-PBBVDAKRSA-N
XLogP5.56
TPSA78.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-diethoxy-3-[N-[4-[2-(methylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol
CID 135585797
3-[N-(4-bromophenyl)-C-phenylcarbonimidoyl]-5,6-diethoxy-1H-indol-2-ol
CID 135585780
5,6-diethoxy-3-[C-phenyl-N-(4-pyridin-2-ylphenyl)carbonimidoyl]-1H-indol-2-ol
CID 135585817
5,6-diethoxy-3-[C-phenyl-N-[4-(2-piperidin-1-ylethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135585765
5,6-dimethoxy-3-[C-phenyl-N-[4-(propylaminomethyl)phenyl]carbonimidoyl]-1H-indol-2-ol
CID 135585820
2-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]-N-methylsulfonylanilino]-N-methylacetamide
CID 135585795
3-[N-[4-[[benzyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-5,6-dimethoxy-1H-indol-2-ol
CID 135543830
ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837985
N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide
CID 135585818
ethyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837732
N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-[2-(methylamino)ethyl]acetamide
CID 135585825
3-amino-N-[4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methylpropanamide
CID 135585676

Frequently Asked Questions

What is the IUPAC name of 5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol?
The IUPAC name of 5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol (CID 135585736) is 5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol.
What is the SMILES notation for 5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol?
The canonical SMILES for 5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol is CCOc1cc2[nH]c(O)c(/C(=N/c3ccc(CNC)cc3)c3ccccc3)c2cc1OCC.
What is the InChIKey of 5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol?
The InChIKey is VRICZFNZIOHHOP-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-4-32-23-15-21-22(16-24(23)33-5-2)30-27(31)25(21)26(19-9-7-6-8-10-19)29-20-13-11-18(12-14-20)17-28-3/h6-16,28,30-31H,4-5,17H2,1-3H3/b29-26+.
What are the key properties of 5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol?
5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol has a molecular weight of 443.55 g/mol, XLogP of 5.56, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethoxy-3-[N-[4-(methylaminomethyl)phenyl]-C-phenylcarbonimidoyl]-1H-indol-2-ol is sourced from PubChem (CID 135585736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).