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

C23H23NO2 — CID 58197389

IUPAC4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(OCC)CC2)C3)c1
InChIInChI=1S/C23H23NO2/c1-3-26-20-9-11-23(12-10-20)15-18-8-7-17(14-21(18)22(23)25)16-5-4-6-19(13-16)24-2/h4-8,13-14,20H,3,9-12,15H2,1H3
InChIKeySOESQFBNYBGKRS-UHFFFAOYSA-N
MW345.44 g/mol
LogP5.61
Rot. Bonds3

About 4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one

4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one (PubChem CID 58197389) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one.

Molecular Properties

Compound Name4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
PubChem CID58197389
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one
SMILES[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(OCC)CC2)C3)c1
InChIInChI=1S/C23H23NO2/c1-3-26-20-9-11-23(12-10-20)15-18-8-7-17(14-21(18)22(23)25)16-5-4-6-19(13-16)24-2/h4-8,13-14,20H,3,9-12,15H2,1H3
InChIKeySOESQFBNYBGKRS-UHFFFAOYSA-N
XLogP5.61
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The IUPAC name of 4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one (CID 58197389) is 4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one.
What is the SMILES notation for 4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The canonical SMILES for 4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one is [C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCC(OCC)CC2)C3)c1.
What is the InChIKey of 4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
The InChIKey is SOESQFBNYBGKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c1-3-26-20-9-11-23(12-10-20)15-18-8-7-17(14-21(18)22(23)25)16-5-4-6-19(13-16)24-2/h4-8,13-14,20H,3,9-12,15H2,1H3.
What are the key properties of 4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one?
4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one has a molecular weight of 345.44 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-ethoxy-6-(3-isocyanophenyl)spiro[3H-indene-2,1'-cyclohexane]-1-one is sourced from PubChem (CID 58197389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).