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

C22H19ClFN3O2S — CID 129089694

IUPAC1'-[[5-chloro-7-fluoro-1-(1-oxothiolan-3-yl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESO=C1N(Cc2cc3cc(Cl)cc(F)c3n2C2CCS(=O)C2)c2cnccc2C12CC2
InChIInChI=1S/C22H19ClFN3O2S/c23-14-7-13-8-16(27(20(13)18(24)9-14)15-2-6-30(29)12-15)11-26-19-10-25-5-1-17(19)22(3-4-22)21(26)28/h1,5,7-10,15H,2-4,6,11-12H2
InChIKeyJXODIIKLTKXRRZ-UHFFFAOYSA-N
MW443.93 g/mol
LogP4.10
Rot. Bonds3

About 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

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 (PubChem CID 129089694) has the molecular formula C22H19ClFN3O2S and a molecular weight of 443.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-[[5-chloro-7-fluoro-1-(1-oxothiolan-3-yl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
PubChem CID129089694
Molecular FormulaC22H19ClFN3O2S
Molecular Weight443.93 g/mol
Exact Mass443.09
IUPAC Name1'-[[5-chloro-7-fluoro-1-(1-oxothiolan-3-yl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESO=C1N(Cc2cc3cc(Cl)cc(F)c3n2C2CCS(=O)C2)c2cnccc2C12CC2
InChIInChI=1S/C22H19ClFN3O2S/c23-14-7-13-8-16(27(20(13)18(24)9-14)15-2-6-30(29)12-15)11-26-19-10-25-5-1-17(19)22(3-4-22)21(26)28/h1,5,7-10,15H,2-4,6,11-12H2
InChIKeyJXODIIKLTKXRRZ-UHFFFAOYSA-N
XLogP4.10
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1N(Cc2cc3cc(Cl)cc(F)c3n2C2CCS(=O)C2)c2cnccc2C12CC2.
What is the InChIKey of 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?
The InChIKey is JXODIIKLTKXRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O2S/c23-14-7-13-8-16(27(20(13)18(24)9-14)15-2-6-30(29)12-15)11-26-19-10-25-5-1-17(19)22(3-4-22)21(26)28/h1,5,7-10,15H,2-4,6,11-12H2.
What are the key properties of 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?
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 has a molecular weight of 443.93 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129089694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).