1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one

C23H24ClN3O3S — CID 86293481

IUPAC1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESCS(=O)(=O)CCCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIInChI=1S/C23H24ClN3O3S/c1-31(29,30)11-3-2-10-26-18(13-16-12-17(24)4-5-20(16)26)15-27-21-14-25-9-6-19(21)23(7-8-23)22(27)28/h4-6,9,12-14H,2-3,7-8,10-11,15H2,1H3
InChIKeyKWYRFVRBRHFZAU-UHFFFAOYSA-N
MW457.98 g/mol
LogP4.09
Rot. Bonds7

About 1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one

1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 86293481) has the molecular formula C23H24ClN3O3S and a molecular weight of 457.98 g/mol. Its IUPAC name is 1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

Compound Name1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
PubChem CID86293481
Molecular FormulaC23H24ClN3O3S
Molecular Weight457.98 g/mol
Exact Mass457.12
IUPAC Name1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESCS(=O)(=O)CCCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21
InChIInChI=1S/C23H24ClN3O3S/c1-31(29,30)11-3-2-10-26-18(13-16-12-17(24)4-5-20(16)26)15-27-21-14-25-9-6-19(21)23(7-8-23)22(27)28/h4-6,9,12-14H,2-3,7-8,10-11,15H2,1H3
InChIKeyKWYRFVRBRHFZAU-UHFFFAOYSA-N
XLogP4.09
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The IUPAC name of 1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 86293481) is 1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one.
What is the SMILES notation for 1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The canonical SMILES for 1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one is CS(=O)(=O)CCCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ccc21.
What is the InChIKey of 1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The InChIKey is KWYRFVRBRHFZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O3S/c1-31(29,30)11-3-2-10-26-18(13-16-12-17(24)4-5-20(16)26)15-27-21-14-25-9-6-19(21)23(7-8-23)22(27)28/h4-6,9,12-14H,2-3,7-8,10-11,15H2,1H3.
What are the key properties of 1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 457.98 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-chloro-1-(4-methylsulfonylbutyl)indol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 86293481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).