(3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone

C26H22FNO4S — CID 165164631

IUPAC(3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone
SMILESCC1(C)c2cc(S(C)(=O)=O)ccc2NC12C=Cc1cc(C(=O)c3ccc(F)cc3)ccc1O2
InChIInChI=1S/C26H22FNO4S/c1-25(2)21-15-20(33(3,30)31)9-10-22(21)28-26(25)13-12-17-14-18(6-11-23(17)32-26)24(29)16-4-7-19(27)8-5-16/h4-15,28H,1-3H3
InChIKeyUTFCXJPQLGOENH-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.97
Rot. Bonds3

About (3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone

(3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone (PubChem CID 165164631) has the molecular formula C26H22FNO4S and a molecular weight of 463.53 g/mol. Its IUPAC name is (3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone
PubChem CID165164631
Molecular FormulaC26H22FNO4S
Molecular Weight463.53 g/mol
Exact Mass463.13
IUPAC Name(3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone
SMILESCC1(C)c2cc(S(C)(=O)=O)ccc2NC12C=Cc1cc(C(=O)c3ccc(F)cc3)ccc1O2
InChIInChI=1S/C26H22FNO4S/c1-25(2)21-15-20(33(3,30)31)9-10-22(21)28-26(25)13-12-17-14-18(6-11-23(17)32-26)24(29)16-4-7-19(27)8-5-16/h4-15,28H,1-3H3
InChIKeyUTFCXJPQLGOENH-UHFFFAOYSA-N
XLogP4.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone (CID 165164631) is (3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone is CC1(C)c2cc(S(C)(=O)=O)ccc2NC12C=Cc1cc(C(=O)c3ccc(F)cc3)ccc1O2.
What is the InChIKey of (3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone?
The InChIKey is UTFCXJPQLGOENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO4S/c1-25(2)21-15-20(33(3,30)31)9-10-22(21)28-26(25)13-12-17-14-18(6-11-23(17)32-26)24(29)16-4-7-19(27)8-5-16/h4-15,28H,1-3H3.
What are the key properties of (3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone?
(3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone has a molecular weight of 463.53 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-5-methylsulfonylspiro[1H-indole-2,2'-chromene]-6'-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 165164631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).