methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

C27H22N4O3 — CID 135444750

IUPACmethyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(-c4nccn4C)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C27H22N4O3/c1-31-15-14-28-25(31)18-8-11-20(12-9-18)29-24(17-6-4-3-5-7-17)23-21-13-10-19(27(33)34-2)16-22(21)30-26(23)32/h3-16,30,32H,1-2H3/b29-24+
InChIKeyFGTKKOMKAGZKES-RMLRFSFXSA-N
MW450.50 g/mol
LogP5.23
Rot. Bonds5

About methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate

methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (PubChem CID 135444750) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
PubChem CID135444750
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Namemethyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(/C(=N/c3ccc(-c4nccn4C)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C27H22N4O3/c1-31-15-14-28-25(31)18-8-11-20(12-9-18)29-24(17-6-4-3-5-7-17)23-21-13-10-19(27(33)34-2)16-22(21)30-26(23)32/h3-16,30,32H,1-2H3/b29-24+
InChIKeyFGTKKOMKAGZKES-RMLRFSFXSA-N
XLogP5.23
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The IUPAC name of methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate (CID 135444750) is methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The canonical SMILES for methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is COC(=O)c1ccc2c(/C(=N/c3ccc(-c4nccn4C)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
The InChIKey is FGTKKOMKAGZKES-RMLRFSFXSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-31-15-14-28-25(31)18-8-11-20(12-9-18)29-24(17-6-4-3-5-7-17)23-21-13-10-19(27(33)34-2)16-22(21)30-26(23)32/h3-16,30,32H,1-2H3/b29-24+.
What are the key properties of methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate?
methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[N-[4-(1-methylimidazol-2-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate is sourced from PubChem (CID 135444750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).