1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one

C21H19ClFN3O3S — CID 86293098

IUPAC1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESCS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)cc(F)c21
InChIInChI=1S/C21H19ClFN3O3S/c1-30(28,29)7-6-25-15(9-13-8-14(22)10-17(23)19(13)25)12-26-18-11-24-5-2-16(18)21(3-4-21)20(26)27/h2,5,8-11H,3-4,6-7,12H2,1H3
InChIKeyPXKCLNKKABDCOE-UHFFFAOYSA-N
MW447.92 g/mol
LogP3.45
Rot. Bonds5

About 1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one

1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 86293098) has the molecular formula C21H19ClFN3O3S and a molecular weight of 447.92 g/mol. Its IUPAC name is 1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

Compound Name1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
PubChem CID86293098
Molecular FormulaC21H19ClFN3O3S
Molecular Weight447.92 g/mol
Exact Mass447.08
IUPAC Name1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESCS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)cc(F)c21
InChIInChI=1S/C21H19ClFN3O3S/c1-30(28,29)7-6-25-15(9-13-8-14(22)10-17(23)19(13)25)12-26-18-11-24-5-2-16(18)21(3-4-21)20(26)27/h2,5,8-11H,3-4,6-7,12H2,1H3
InChIKeyPXKCLNKKABDCOE-UHFFFAOYSA-N
XLogP3.45
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86293481
1'-[[5-chloro-1-(4-methylsulfonylbutyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 118915050
1'-[[5-chloro-7-fluoro-1-(1-oxothiolan-3-yl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 129089694
1'-[[5-chloro-1-[3-(methylsulfonimidoyl)propyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86291948
1'-[[5-chloro-1-[2-[(1,1-dioxo-1,2-thiazolidin-2-yl)sulfonyl]ethyl]indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86294043
1'-[[5-chloro-1-(3-methylsulfinylpropyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86294229
CID 144745126
CID 144745126
1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 86294423
4-[3-[5-chloro-2-[(2'-oxospiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-1'-yl)methyl]indol-1-yl]propylsulfonyl]piperazine-1-carboxylic acid
CID 118915051
1-acetyl-1'-[[5-chloro-1-(3-methylsulfanylpropyl)indol-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 129225315
1'-[[7-chloro-4-(3-methylsulfonylpropyl)naphthalen-2-yl]methyl]spiro[piperidine-4,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 123722612
1'-[(1-chloroindol-2-yl)methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
CID 141426907

Frequently Asked Questions

What is the IUPAC name of 1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The IUPAC name of 1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 86293098) is 1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one.
What is the SMILES notation for 1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The canonical SMILES for 1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one is CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)cc(F)c21.
What is the InChIKey of 1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The InChIKey is PXKCLNKKABDCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S/c1-30(28,29)7-6-25-15(9-13-8-14(22)10-17(23)19(13)25)12-26-18-11-24-5-2-16(18)21(3-4-21)20(26)27/h2,5,8-11H,3-4,6-7,12H2,1H3.
What are the key properties of 1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 447.92 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-chloro-7-fluoro-1-(2-methylsulfonylethyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 86293098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).