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

C30H30FNO2 — CID 165164688

IUPAC(6-tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone
SMILESCN1c2ccc(C(=O)c3ccc(F)cc3)cc2C(C)(C)C12C=Cc1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C30H30FNO2/c1-28(2,3)22-10-14-26-20(17-22)15-16-30(34-26)29(4,5)24-18-21(9-13-25(24)32(30)6)27(33)19-7-11-23(31)12-8-19/h7-18H,1-6H3
InChIKeyHAAFDLXRVBLBOI-UHFFFAOYSA-N
MW455.57 g/mol
LogP6.88
Rot. Bonds2

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

(6-tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone (PubChem CID 165164688) has the molecular formula C30H30FNO2 and a molecular weight of 455.57 g/mol. Its IUPAC name is (6-tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(6-tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone
PubChem CID165164688
Molecular FormulaC30H30FNO2
Molecular Weight455.57 g/mol
Exact Mass455.23
IUPAC Name(6-tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone
SMILESCN1c2ccc(C(=O)c3ccc(F)cc3)cc2C(C)(C)C12C=Cc1cc(C(C)(C)C)ccc1O2
InChIInChI=1S/C30H30FNO2/c1-28(2,3)22-10-14-26-20(17-22)15-16-30(34-26)29(4,5)24-18-21(9-13-25(24)32(30)6)27(33)19-7-11-23(31)12-8-19/h7-18H,1-6H3
InChIKeyHAAFDLXRVBLBOI-UHFFFAOYSA-N
XLogP6.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.57
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (6-tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone (CID 165164688) is (6-tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (6-tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (6-tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone is CN1c2ccc(C(=O)c3ccc(F)cc3)cc2C(C)(C)C12C=Cc1cc(C(C)(C)C)ccc1O2.
What is the InChIKey of (6-tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone?
The InChIKey is HAAFDLXRVBLBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO2/c1-28(2,3)22-10-14-26-20(17-22)15-16-30(34-26)29(4,5)24-18-21(9-13-25(24)32(30)6)27(33)19-7-11-23(31)12-8-19/h7-18H,1-6H3.
What are the key properties of (6-tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone?
(6-tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone has a molecular weight of 455.57 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tert-butyl-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 165164688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).