methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate

C25H21BrN2O3 — CID 86598366

IUPACmethyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate
SMILESCOC(=O)c1ccc(CO/N=C\c2cn(Cc3ccccc3)c3ccccc23)cc1Br
InChIInChI=1S/C25H21BrN2O3/c1-30-25(29)22-12-11-19(13-23(22)26)17-31-27-14-20-16-28(15-18-7-3-2-4-8-18)24-10-6-5-9-21(20)24/h2-14,16H,15,17H2,1H3/b27-14-
InChIKeyOGFFFVQHLBFXMQ-VYYCAZPPSA-N
MW477.36 g/mol
LogP5.79
Rot. Bonds7

About methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate

methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate (PubChem CID 86598366) has the molecular formula C25H21BrN2O3 and a molecular weight of 477.36 g/mol. Its IUPAC name is methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate
PubChem CID86598366
Molecular FormulaC25H21BrN2O3
Molecular Weight477.36 g/mol
Exact Mass476.07
IUPAC Namemethyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate
SMILESCOC(=O)c1ccc(CO/N=C\c2cn(Cc3ccccc3)c3ccccc23)cc1Br
InChIInChI=1S/C25H21BrN2O3/c1-30-25(29)22-12-11-19(13-23(22)26)17-31-27-14-20-16-28(15-18-7-3-2-4-8-18)24-10-6-5-9-21(20)24/h2-14,16H,15,17H2,1H3/b27-14-
InChIKeyOGFFFVQHLBFXMQ-VYYCAZPPSA-N
XLogP5.79
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate?
The IUPAC name of methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate (CID 86598366) is methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate.
What is the SMILES notation for methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate?
The canonical SMILES for methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate is COC(=O)c1ccc(CO/N=C\c2cn(Cc3ccccc3)c3ccccc23)cc1Br.
What is the InChIKey of methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate?
The InChIKey is OGFFFVQHLBFXMQ-VYYCAZPPSA-N. The full InChI is InChI=1S/C25H21BrN2O3/c1-30-25(29)22-12-11-19(13-23(22)26)17-31-27-14-20-16-28(15-18-7-3-2-4-8-18)24-10-6-5-9-21(20)24/h2-14,16H,15,17H2,1H3/b27-14-.
What are the key properties of methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate?
methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate has a molecular weight of 477.36 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-(1-benzylindol-3-yl)methylideneamino]oxymethyl]-2-bromobenzoate is sourced from PubChem (CID 86598366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).