(1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one

C26H22FNO4S — CID 58305338

IUPAC(1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCS(=O)(=O)CC(=O)c1cccc(CN2C(=O)[C@]3(C[C@@H]3c3ccc(F)cc3)c3ccccc32)c1
InChIInChI=1S/C26H22FNO4S/c1-33(31,32)16-24(29)19-6-4-5-17(13-19)15-28-23-8-3-2-7-21(23)26(25(28)30)14-22(26)18-9-11-20(27)12-10-18/h2-13,22H,14-16H2,1H3/t22-,26-/m1/s1
InChIKeyHXFKMXIXCVJIFY-ATIYNZHBSA-N
MW463.53 g/mol
LogP4.03
Rot. Bonds6

About (1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one

(1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 58305338) has the molecular formula C26H22FNO4S and a molecular weight of 463.53 g/mol. Its IUPAC name is (1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID58305338
Molecular FormulaC26H22FNO4S
Molecular Weight463.53 g/mol
Exact Mass463.13
IUPAC Name(1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
SMILESCS(=O)(=O)CC(=O)c1cccc(CN2C(=O)[C@]3(C[C@@H]3c3ccc(F)cc3)c3ccccc32)c1
InChIInChI=1S/C26H22FNO4S/c1-33(31,32)16-24(29)19-6-4-5-17(13-19)15-28-23-8-3-2-7-21(23)26(25(28)30)14-22(26)18-9-11-20(27)12-10-18/h2-13,22H,14-16H2,1H3/t22-,26-/m1/s1
InChIKeyHXFKMXIXCVJIFY-ATIYNZHBSA-N
XLogP4.03
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of (1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one (CID 58305338) is (1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for (1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for (1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one is CS(=O)(=O)CC(=O)c1cccc(CN2C(=O)[C@]3(C[C@@H]3c3ccc(F)cc3)c3ccccc32)c1.
What is the InChIKey of (1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is HXFKMXIXCVJIFY-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H22FNO4S/c1-33(31,32)16-24(29)19-6-4-5-17(13-19)15-28-23-8-3-2-7-21(23)26(25(28)30)14-22(26)18-9-11-20(27)12-10-18/h2-13,22H,14-16H2,1H3/t22-,26-/m1/s1.
What are the key properties of (1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one?
(1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 463.53 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 58305338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).