ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate

C27H23N5O3 — CID 135837921

IUPACethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc(Cn4nccn4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C27H23N5O3/c1-2-35-27(34)20-10-13-22-23(16-20)31-26(33)24(22)25(19-6-4-3-5-7-19)30-21-11-8-18(9-12-21)17-32-28-14-15-29-32/h3-16,31,33H,2,17H2,1H3/b30-25+
InChIKeyMDPWVSPPHVGASU-QCWLDUFUSA-N
MW465.51 g/mol
LogP4.86
Rot. Bonds7

About ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate

ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 135837921) has the molecular formula C27H23N5O3 and a molecular weight of 465.51 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
PubChem CID135837921
Molecular FormulaC27H23N5O3
Molecular Weight465.51 g/mol
Exact Mass465.18
IUPAC Nameethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(/C(=N/c3ccc(Cn4nccn4)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C27H23N5O3/c1-2-35-27(34)20-10-13-22-23(16-20)31-26(33)24(22)25(19-6-4-3-5-7-19)30-21-11-8-18(9-12-21)17-32-28-14-15-29-32/h3-16,31,33H,2,17H2,1H3/b30-25+
InChIKeyMDPWVSPPHVGASU-QCWLDUFUSA-N
XLogP4.86
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[N-[4-(1-benzylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837798
4-[[(6-ethoxycarbonyl-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]benzoic acid
CID 135837786
ethyl 3-[N-[4-[[benzyl(ethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838016
ethyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837732
ethyl 3-[N-[4-(anilinomethyl)phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837985
ethyl 3-[N-[4-[2-(diethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837813
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
ethyl 3-[N-[4-[2-(dimethylamino)ethyl-(furan-2-carbonyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837814
ethyl 3-[N-[4-[acetyl(2-piperidin-1-ylethyl)amino]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135837784
methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048
methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 135444750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?
The IUPAC name of ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate (CID 135837921) is ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate.
What is the SMILES notation for ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?
The canonical SMILES for ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate is CCOC(=O)c1ccc2c(/C(=N/c3ccc(Cn4nccn4)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?
The InChIKey is MDPWVSPPHVGASU-QCWLDUFUSA-N. The full InChI is InChI=1S/C27H23N5O3/c1-2-35-27(34)20-10-13-22-23(16-20)31-26(33)24(22)25(19-6-4-3-5-7-19)30-21-11-8-18(9-12-21)17-32-28-14-15-29-32/h3-16,31,33H,2,17H2,1H3/b30-25+.
What are the key properties of ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate?
ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 465.51 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-[C-phenyl-N-[4-(triazol-2-ylmethyl)phenyl]carbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 135837921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).