(4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone

C27H21FN2O2 — CID 165164697

IUPAC(4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)C1(C=Cc3cc(C(=O)c4ccc(F)cc4)ccc3O1)N2C
InChIInChI=1S/C27H21FN2O2/c1-26(2)22-16-21(29-3)10-11-23(22)30(4)27(26)14-13-18-15-19(7-12-24(18)32-27)25(31)17-5-8-20(28)9-6-17/h5-16H,1-2,4H3
InChIKeyOOFZUTLOSAEDBU-UHFFFAOYSA-N
MW424.48 g/mol
LogP6.14
Rot. Bonds2

About (4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone

(4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone (PubChem CID 165164697) has the molecular formula C27H21FN2O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is (4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone
PubChem CID165164697
Molecular FormulaC27H21FN2O2
Molecular Weight424.48 g/mol
Exact Mass424.16
IUPAC Name(4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone
SMILES[C-]#[N+]c1ccc2c(c1)C(C)(C)C1(C=Cc3cc(C(=O)c4ccc(F)cc4)ccc3O1)N2C
InChIInChI=1S/C27H21FN2O2/c1-26(2)22-16-21(29-3)10-11-23(22)30(4)27(26)14-13-18-15-19(7-12-24(18)32-27)25(31)17-5-8-20(28)9-6-17/h5-16H,1-2,4H3
InChIKeyOOFZUTLOSAEDBU-UHFFFAOYSA-N
XLogP6.14
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone?
The IUPAC name of (4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone (CID 165164697) is (4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone.
What is the SMILES notation for (4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone?
The canonical SMILES for (4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone is [C-]#[N+]c1ccc2c(c1)C(C)(C)C1(C=Cc3cc(C(=O)c4ccc(F)cc4)ccc3O1)N2C.
What is the InChIKey of (4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone?
The InChIKey is OOFZUTLOSAEDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O2/c1-26(2)22-16-21(29-3)10-11-23(22)30(4)27(26)14-13-18-15-19(7-12-24(18)32-27)25(31)17-5-8-20(28)9-6-17/h5-16H,1-2,4H3.
What are the key properties of (4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone?
(4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone has a molecular weight of 424.48 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(5'-isocyano-1',3',3'-trimethylspiro[chromene-2,2'-indole]-6-yl)methanone is sourced from PubChem (CID 165164697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).