3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide

C25H21FN2O4S — CID 67233581

IUPAC3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cccc(CN2C(=O)[C@@]3(C[C@H]3c3ccc(F)cc3)c3ccccc32)c1
InChIInChI=1S/C25H21FN2O4S/c1-33(31,32)27-23(29)18-6-4-5-16(13-18)15-28-22-8-3-2-7-20(22)25(24(28)30)14-21(25)17-9-11-19(26)12-10-17/h2-13,21H,14-15H2,1H3,(H,27,29)/t21-,25-/m0/s1
InChIKeyDODRNWMMTRKACM-OFVILXPXSA-N
MW464.52 g/mol
LogP3.49
Rot. Bonds5

About 3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide

3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide (PubChem CID 67233581) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide
PubChem CID67233581
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC Name3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cccc(CN2C(=O)[C@@]3(C[C@H]3c3ccc(F)cc3)c3ccccc32)c1
InChIInChI=1S/C25H21FN2O4S/c1-33(31,32)27-23(29)18-6-4-5-16(13-18)15-28-22-8-3-2-7-20(22)25(24(28)30)14-21(25)17-9-11-19(26)12-10-17/h2-13,21H,14-15H2,1H3,(H,27,29)/t21-,25-/m0/s1
InChIKeyDODRNWMMTRKACM-OFVILXPXSA-N
XLogP3.49
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(1S,2R)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide
CID 67234413
3-[[(1R,2R)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53246101
3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 58305344
4-[[2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234010
3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 67233102
3-[[2-(3-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234161
3-[[(1S,2S)-2-(4-isocyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 58305376
3-[[(1S,2S)-2-(4-cyanophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 53247543
2-(4-chlorophenyl)-1'-[[3-(piperazine-1-carbonyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 75988767
3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 67233483
methyl 3-[[2-(4-chlorophenyl)-5'-[[3-[[2-(4-chlorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoyl]oxymethyl]-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoate
CID 123835888
(1R,2S)-2-(4-chlorophenyl)-1'-[[3-[2-(5-cyclopropyl-2H-pyrrol-3-yl)acetyl]phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one;(1S,2R)-2-(4-chlorophenyl)-1'-[[3-[2-(5-cyclopropyl-2H-pyrrol-3-yl)acetyl]phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 162008738

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide?
The IUPAC name of 3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide (CID 67233581) is 3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide?
The canonical SMILES for 3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cccc(CN2C(=O)[C@@]3(C[C@H]3c3ccc(F)cc3)c3ccccc32)c1.
What is the InChIKey of 3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide?
The InChIKey is DODRNWMMTRKACM-OFVILXPXSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c1-33(31,32)27-23(29)18-6-4-5-16(13-18)15-28-22-8-3-2-7-20(22)25(24(28)30)14-21(25)17-9-11-19(26)12-10-17/h2-13,21H,14-15H2,1H3,(H,27,29)/t21-,25-/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide?
3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide has a molecular weight of 464.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 67233581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).