methyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate

C30H30N4O4 — CID 45267624

IUPACmethyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCC(C)C)c3ccccc32)cc1
InChIInChI=1S/C30H30N4O4/c1-20(2)16-17-33-26-11-7-5-9-24(26)31-27(33)18-34-25-10-6-4-8-23(25)28(29(34)35)32-38-19-21-12-14-22(15-13-21)30(36)37-3/h4-15,20H,16-19H2,1-3H3/b32-28+
InChIKeyHFLDGUVTJJPZRS-VEWQFJOQSA-N
MW510.59 g/mol
LogP5.34
Rot. Bonds9

About methyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate

methyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate (PubChem CID 45267624) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is methyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
PubChem CID45267624
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Namemethyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCC(C)C)c3ccccc32)cc1
InChIInChI=1S/C30H30N4O4/c1-20(2)16-17-33-26-11-7-5-9-24(26)31-27(33)18-34-25-10-6-4-8-23(25)28(29(34)35)32-38-19-21-12-14-22(15-13-21)30(36)37-3/h4-15,20H,16-19H2,1-3H3/b32-28+
InChIKeyHFLDGUVTJJPZRS-VEWQFJOQSA-N
XLogP5.34
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate (CID 45267624) is methyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate is COC(=O)c1ccc(CO/N=C2/C(=O)N(Cc3nc4ccccc4n3CCC(C)C)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The InChIKey is HFLDGUVTJJPZRS-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-20(2)16-17-33-26-11-7-5-9-24(26)31-27(33)18-34-25-10-6-4-8-23(25)28(29(34)35)32-38-19-21-12-14-22(15-13-21)30(36)37-3/h4-15,20H,16-19H2,1-3H3/b32-28+.
What are the key properties of methyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
methyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate has a molecular weight of 510.59 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate is sourced from PubChem (CID 45267624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).