6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile

C26H19FN2O2 — CID 165164692

IUPAC6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2NC12C=Cc1cc(C(=O)c3ccc(F)cc3)ccc1O2
InChIInChI=1S/C26H19FN2O2/c1-25(2)21-13-16(15-28)3-9-22(21)29-26(25)12-11-18-14-19(6-10-23(18)31-26)24(30)17-4-7-20(27)8-5-17/h3-14,29H,1-2H3
InChIKeyDUQHRJQAOGYCND-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.43
Rot. Bonds2

About 6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile

6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile (PubChem CID 165164692) has the molecular formula C26H19FN2O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile.

Molecular Properties

Compound Name6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile
PubChem CID165164692
Molecular FormulaC26H19FN2O2
Molecular Weight410.45 g/mol
Exact Mass410.14
IUPAC Name6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2NC12C=Cc1cc(C(=O)c3ccc(F)cc3)ccc1O2
InChIInChI=1S/C26H19FN2O2/c1-25(2)21-13-16(15-28)3-9-22(21)29-26(25)12-11-18-14-19(6-10-23(18)31-26)24(30)17-4-7-20(27)8-5-17/h3-14,29H,1-2H3
InChIKeyDUQHRJQAOGYCND-UHFFFAOYSA-N
XLogP5.43
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile?
The IUPAC name of 6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile (CID 165164692) is 6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile.
What is the SMILES notation for 6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile?
The canonical SMILES for 6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile is CC1(C)c2cc(C#N)ccc2NC12C=Cc1cc(C(=O)c3ccc(F)cc3)ccc1O2.
What is the InChIKey of 6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile?
The InChIKey is DUQHRJQAOGYCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN2O2/c1-25(2)21-13-16(15-28)3-9-22(21)29-26(25)12-11-18-14-19(6-10-23(18)31-26)24(30)17-4-7-20(27)8-5-17/h3-14,29H,1-2H3.
What are the key properties of 6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile?
6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile has a molecular weight of 410.45 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-(4-fluorobenzoyl)-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-carbonitrile is sourced from PubChem (CID 165164692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).