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

C30H30N4O4 — CID 23517177

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

methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate (PubChem CID 23517177) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
• PubChem CID: 23517177
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
• SMILES: COC(=O)c1ccc(CO/N=C2\C(=O)N(Cc3nc4ccccc4n3CCC(C)C)c3ccccc32)cc1
• InChI: 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-
• InChIKey: HFLDGUVTJJPZRS-BLCKFSMSSA-N
• XLogP: 5.34
• TPSA: 86.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?

The IUPAC name of methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate (CID 23517177) is methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate.

What is the SMILES notation for methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?

The canonical SMILES for methyl 4-[[(Z)-[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-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?

The InChIKey is HFLDGUVTJJPZRS-BLCKFSMSSA-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-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?

methyl 4-[[(Z)-[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-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate is sourced from PubChem (CID 23517177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).