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

C27H21FN2O2 — CID 164823403

IUPAC6-(4-fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-carbonitrile
SMILESCN1c2ccc(C#N)cc2C(C)(C)C12C=Cc1cc(C(=O)c3ccc(F)cc3)ccc1O2
InChIInChI=1S/C27H21FN2O2/c1-26(2)22-14-17(16-29)4-10-23(22)30(3)27(26)13-12-19-15-20(7-11-24(19)32-27)25(31)18-5-8-21(28)9-6-18/h4-15H,1-3H3
InChIKeyFBFMPQSHXPGUST-UHFFFAOYSA-N
MW424.48 g/mol
LogP5.46
Rot. Bonds2

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

6-(4-fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-carbonitrile (PubChem CID 164823403) has the molecular formula C27H21FN2O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 6-(4-fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-carbonitrile.

Molecular Properties

Compound Name6-(4-fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-carbonitrile
PubChem CID164823403
Molecular FormulaC27H21FN2O2
Molecular Weight424.48 g/mol
Exact Mass424.16
IUPAC Name6-(4-fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-carbonitrile
SMILESCN1c2ccc(C#N)cc2C(C)(C)C12C=Cc1cc(C(=O)c3ccc(F)cc3)ccc1O2
InChIInChI=1S/C27H21FN2O2/c1-26(2)22-14-17(16-29)4-10-23(22)30(3)27(26)13-12-19-15-20(7-11-24(19)32-27)25(31)18-5-8-21(28)9-6-18/h4-15H,1-3H3
InChIKeyFBFMPQSHXPGUST-UHFFFAOYSA-N
XLogP5.46
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-carbonitrile?
The IUPAC name of 6-(4-fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-carbonitrile (CID 164823403) is 6-(4-fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-carbonitrile.
What is the SMILES notation for 6-(4-fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-carbonitrile?
The canonical SMILES for 6-(4-fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-carbonitrile is CN1c2ccc(C#N)cc2C(C)(C)C12C=Cc1cc(C(=O)c3ccc(F)cc3)ccc1O2.
What is the InChIKey of 6-(4-fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-carbonitrile?
The InChIKey is FBFMPQSHXPGUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O2/c1-26(2)22-14-17(16-29)4-10-23(22)30(3)27(26)13-12-19-15-20(7-11-24(19)32-27)25(31)18-5-8-21(28)9-6-18/h4-15H,1-3H3.
What are the key properties of 6-(4-fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-carbonitrile?
6-(4-fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-carbonitrile has a molecular weight of 424.48 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorobenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-carbonitrile is sourced from PubChem (CID 164823403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).