[4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate

C17H13N3O3 — CID 156547425

IUPAC[4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate
SMILESN#COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIInChI=1S/C17H13N3O3/c18-11-23-15-5-1-12(2-6-15)10-20-8-7-13-3-4-14(9-16(13)20)17(21)19-22/h1-9,22H,10H2,(H,19,21)
InChIKeyWLFVUGKYPAQCDR-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.67
Rot. Bonds4

About [4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate

[4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate (PubChem CID 156547425) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is [4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate
PubChem CID156547425
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name[4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate
SMILESN#COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1
InChIInChI=1S/C17H13N3O3/c18-11-23-15-5-1-12(2-6-15)10-20-8-7-13-3-4-14(9-16(13)20)17(21)19-22/h1-9,22H,10H2,(H,19,21)
InChIKeyWLFVUGKYPAQCDR-UHFFFAOYSA-N
XLogP2.67
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 [4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate?
The IUPAC name of [4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate (CID 156547425) is [4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate.
What is the SMILES notation for [4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate?
The canonical SMILES for [4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate is N#COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1.
What is the InChIKey of [4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate?
The InChIKey is WLFVUGKYPAQCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c18-11-23-15-5-1-12(2-6-15)10-20-8-7-13-3-4-14(9-16(13)20)17(21)19-22/h1-9,22H,10H2,(H,19,21).
What are the key properties of [4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate?
[4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate has a molecular weight of 307.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-(hydroxycarbamoyl)indol-1-yl]methyl]phenyl] cyanate is sourced from PubChem (CID 156547425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).