[5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate

C22H18N2O5 — CID 25029504

IUPAC[5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate
SMILESO=C(OCc1ccc(/C=N/O)o1)c1cc2ccc(OCc3ccccc3)cc2[nH]1
InChIInChI=1S/C22H18N2O5/c25-22(28-14-19-9-8-18(29-19)12-23-26)21-10-16-6-7-17(11-20(16)24-21)27-13-15-4-2-1-3-5-15/h1-12,24,26H,13-14H2/b23-12+
InChIKeyLHRGVYGTOHBPQA-FSJBWODESA-N
MW390.40 g/mol
LogP4.51
Rot. Bonds7

About [5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate

[5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate (PubChem CID 25029504) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is [5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate
PubChem CID25029504
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name[5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate
SMILESO=C(OCc1ccc(/C=N/O)o1)c1cc2ccc(OCc3ccccc3)cc2[nH]1
InChIInChI=1S/C22H18N2O5/c25-22(28-14-19-9-8-18(29-19)12-23-26)21-10-16-6-7-17(11-20(16)24-21)27-13-15-4-2-1-3-5-15/h1-12,24,26H,13-14H2/b23-12+
InChIKeyLHRGVYGTOHBPQA-FSJBWODESA-N
XLogP4.51
TPSA97.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate?
The IUPAC name of [5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate (CID 25029504) is [5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate.
What is the SMILES notation for [5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate?
The canonical SMILES for [5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate is O=C(OCc1ccc(/C=N/O)o1)c1cc2ccc(OCc3ccccc3)cc2[nH]1.
What is the InChIKey of [5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate?
The InChIKey is LHRGVYGTOHBPQA-FSJBWODESA-N. The full InChI is InChI=1S/C22H18N2O5/c25-22(28-14-19-9-8-18(29-19)12-23-26)21-10-16-6-7-17(11-20(16)24-21)27-13-15-4-2-1-3-5-15/h1-12,24,26H,13-14H2/b23-12+.
What are the key properties of [5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate?
[5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-hydroxyiminomethyl]furan-2-yl]methyl 6-phenylmethoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 25029504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).