[4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate

C28H19N3O2 — CID 157095796

IUPAC[4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate
SMILESN#COc1ccc(C2(c3ccc(OC#N)cc3)c3ccccc3NC2c2ccccc2)cc1
InChIInChI=1S/C28H19N3O2/c29-18-32-23-14-10-21(11-15-23)28(22-12-16-24(17-13-22)33-19-30)25-8-4-5-9-26(25)31-27(28)20-6-2-1-3-7-20/h1-17,27,31H
InChIKeyAFESTADXJPTEQF-UHFFFAOYSA-N
MW429.48 g/mol
LogP5.91
Rot. Bonds5

About [4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate

[4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate (PubChem CID 157095796) has the molecular formula C28H19N3O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is [4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate
PubChem CID157095796
Molecular FormulaC28H19N3O2
Molecular Weight429.48 g/mol
Exact Mass429.15
IUPAC Name[4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate
SMILESN#COc1ccc(C2(c3ccc(OC#N)cc3)c3ccccc3NC2c2ccccc2)cc1
InChIInChI=1S/C28H19N3O2/c29-18-32-23-14-10-21(11-15-23)28(22-12-16-24(17-13-22)33-19-30)25-8-4-5-9-26(25)31-27(28)20-6-2-1-3-7-20/h1-17,27,31H
InChIKeyAFESTADXJPTEQF-UHFFFAOYSA-N
XLogP5.91
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.48
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate?
The IUPAC name of [4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate (CID 157095796) is [4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate.
What is the SMILES notation for [4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate?
The canonical SMILES for [4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate is N#COc1ccc(C2(c3ccc(OC#N)cc3)c3ccccc3NC2c2ccccc2)cc1.
What is the InChIKey of [4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate?
The InChIKey is AFESTADXJPTEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O2/c29-18-32-23-14-10-21(11-15-23)28(22-12-16-24(17-13-22)33-19-30)25-8-4-5-9-26(25)31-27(28)20-6-2-1-3-7-20/h1-17,27,31H.
What are the key properties of [4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate?
[4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate has a molecular weight of 429.48 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate is sourced from PubChem (CID 157095796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).