6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one

C24H17NO — CID 58197367

IUPAC6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(Cc4ccccc4C2)C3)c1
InChIInChI=1S/C24H17NO/c1-25-21-8-4-7-16(11-21)17-9-10-20-15-24(23(26)22(20)12-17)13-18-5-2-3-6-19(18)14-24/h2-12H,13-15H2
InChIKeyCGHHGVSMDNUTRH-UHFFFAOYSA-N
MW335.41 g/mol
LogP5.43
Rot. Bonds1

About 6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one

6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one (PubChem CID 58197367) has the molecular formula C24H17NO and a molecular weight of 335.41 g/mol. Its IUPAC name is 6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one.

Molecular Properties

Compound Name6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one
PubChem CID58197367
Molecular FormulaC24H17NO
Molecular Weight335.41 g/mol
Exact Mass335.13
IUPAC Name6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(Cc4ccccc4C2)C3)c1
InChIInChI=1S/C24H17NO/c1-25-21-8-4-7-16(11-21)17-9-10-20-15-24(23(26)22(20)12-17)13-18-5-2-3-6-19(18)14-24/h2-12H,13-15H2
InChIKeyCGHHGVSMDNUTRH-UHFFFAOYSA-N
XLogP5.43
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.41
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one?
The IUPAC name of 6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one (CID 58197367) is 6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one.
What is the SMILES notation for 6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one?
The canonical SMILES for 6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(Cc4ccccc4C2)C3)c1.
What is the InChIKey of 6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one?
The InChIKey is CGHHGVSMDNUTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO/c1-25-21-8-4-7-16(11-21)17-9-10-20-15-24(23(26)22(20)12-17)13-18-5-2-3-6-19(18)14-24/h2-12H,13-15H2.
What are the key properties of 6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one?
6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one has a molecular weight of 335.41 g/mol, XLogP of 5.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(3-isocyanophenyl)spiro[1,3-dihydroindene-2,2'-3H-indene]-1'-one is sourced from PubChem (CID 58197367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).