ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

C31H27N3O3 — CID 135837985

IUPACethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc(CNc4ccccc4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C31H27N3O3/c1-2-37-31(36)23-15-18-26-27(19-23)34-30(35)28(26)29(22-9-5-3-6-10-22)33-25-16-13-21(14-17-25)20-32-24-11-7-4-8-12-24/h3-19,32,34-35H,2,20H2,1H3/b33-29+
InChIKeyQQZUXLAJLVVJFA-XPXRSFDGSA-N
MW489.58 g/mol
LogP6.83
Rot. Bonds8

About ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate

ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (PubChem CID 135837985) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
PubChem CID135837985
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Nameethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc(CNc4ccccc4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C31H27N3O3/c1-2-37-31(36)23-15-18-26-27(19-23)34-30(35)28(26)29(22-9-5-3-6-10-22)33-25-16-13-21(14-17-25)20-32-24-11-7-4-8-12-24/h3-19,32,34-35H,2,20H2,1H3/b33-29+
InChIKeyQQZUXLAJLVVJFA-XPXRSFDGSA-N
XLogP6.83
TPSA86.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.83
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

4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
ethyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837732
ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838016
ethyl 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837813
ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
CID 135837921
ethyl 3-[N-[4-[3-(dimethylamino)propyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837875
ethyl 4-[[(2-hydroxy-5,6-dimethoxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585807
methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048
ethyl 3-[N-[4-(1-benzylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837798
ethyl 3-[N-[3-amino-4-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837684
methyl 4-[[(6-amino-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoate
CID 135585870
ethyl 3-[N-[4-[benzenesulfonyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837991

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The IUPAC name of ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate (CID 135837985) is ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate.
What is the SMILES notation for ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The canonical SMILES for ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is CCOC(=O)c1ccc2c(/C(=N/c3ccc(CNc4ccccc4)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
The InChIKey is QQZUXLAJLVVJFA-XPXRSFDGSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-2-37-31(36)23-15-18-26-27(19-23)34-30(35)28(26)29(22-9-5-3-6-10-22)33-25-16-13-21(14-17-25)20-32-24-11-7-4-8-12-24/h3-19,32,34-35H,2,20H2,1H3/b33-29+.
What are the key properties of ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate?
ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate has a molecular weight of 489.58 g/mol, XLogP of 6.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate is sourced from PubChem (CID 135837985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).