methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate

C29H24N4O5 — CID 167505733

IUPACmethyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C(=O)c2cnc(-c3cccc(Oc4ccc5[nH]ccc5c4C=NO)c3)[nH]2)c1
InChIInChI=1S/C29H24N4O5/c1-37-27(34)11-8-18-4-2-5-19(14-18)28(35)25-17-31-29(33-25)20-6-3-7-21(15-20)38-26-10-9-24-22(12-13-30-24)23(26)16-32-36/h2-7,9-10,12-17,30,36H,8,11H2,1H3,(H,31,33)
InChIKeyMLNBFDDISYXRAH-UHFFFAOYSA-N
MW508.53 g/mol
LogP5.49
Rot. Bonds9

About methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate

methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate (PubChem CID 167505733) has the molecular formula C29H24N4O5 and a molecular weight of 508.53 g/mol. Its IUPAC name is methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate
PubChem CID167505733
Molecular FormulaC29H24N4O5
Molecular Weight508.53 g/mol
Exact Mass508.17
IUPAC Namemethyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate
SMILESCOC(=O)CCc1cccc(C(=O)c2cnc(-c3cccc(Oc4ccc5[nH]ccc5c4C=NO)c3)[nH]2)c1
InChIInChI=1S/C29H24N4O5/c1-37-27(34)11-8-18-4-2-5-19(14-18)28(35)25-17-31-29(33-25)20-6-3-7-21(15-20)38-26-10-9-24-22(12-13-30-24)23(26)16-32-36/h2-7,9-10,12-17,30,36H,8,11H2,1H3,(H,31,33)
InChIKeyMLNBFDDISYXRAH-UHFFFAOYSA-N
XLogP5.49
TPSA129.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate (CID 167505733) is methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate is COC(=O)CCc1cccc(C(=O)c2cnc(-c3cccc(Oc4ccc5[nH]ccc5c4C=NO)c3)[nH]2)c1.
What is the InChIKey of methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate?
The InChIKey is MLNBFDDISYXRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O5/c1-37-27(34)11-8-18-4-2-5-19(14-18)28(35)25-17-31-29(33-25)20-6-3-7-21(15-20)38-26-10-9-24-22(12-13-30-24)23(26)16-32-36/h2-7,9-10,12-17,30,36H,8,11H2,1H3,(H,31,33).
What are the key properties of methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate?
methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate has a molecular weight of 508.53 g/mol, XLogP of 5.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-[3-[[4-(hydroxyiminomethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazole-5-carbonyl]phenyl]propanoate is sourced from PubChem (CID 167505733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).