1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one

C22H21ClN4O3S — CID 86292717

IUPAC1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESO=C1N(Cc2nc3cc(Cl)ccc3n2CCC2CS(=O)(=O)C2)c2cnccc2C12CC2
InChIInChI=1S/C22H21ClN4O3S/c23-15-1-2-18-17(9-15)25-20(26(18)8-4-14-12-31(29,30)13-14)11-27-19-10-24-7-3-16(19)22(5-6-22)21(27)28/h1-3,7,9-10,14H,4-6,8,11-13H2
InChIKeyWBQIWKQYEQHOKZ-UHFFFAOYSA-N
MW456.96 g/mol
LogP3.10
Rot. Bonds5

About 1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one

1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 86292717) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is 1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

Compound Name1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
PubChem CID86292717
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESO=C1N(Cc2nc3cc(Cl)ccc3n2CCC2CS(=O)(=O)C2)c2cnccc2C12CC2
InChIInChI=1S/C22H21ClN4O3S/c23-15-1-2-18-17(9-15)25-20(26(18)8-4-14-12-31(29,30)13-14)11-27-19-10-24-7-3-16(19)22(5-6-22)21(27)28/h1-3,7,9-10,14H,4-6,8,11-13H2
InChIKeyWBQIWKQYEQHOKZ-UHFFFAOYSA-N
XLogP3.10
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-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-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The IUPAC name of 1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 86292717) is 1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one.
What is the SMILES notation for 1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The canonical SMILES for 1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one is O=C1N(Cc2nc3cc(Cl)ccc3n2CCC2CS(=O)(=O)C2)c2cnccc2C12CC2.
What is the InChIKey of 1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The InChIKey is WBQIWKQYEQHOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c23-15-1-2-18-17(9-15)25-20(26(18)8-4-14-12-31(29,30)13-14)11-27-19-10-24-7-3-16(19)22(5-6-22)21(27)28/h1-3,7,9-10,14H,4-6,8,11-13H2.
What are the key properties of 1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 456.96 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-chloro-1-[2-(1,1-dioxothietan-3-yl)ethyl]benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 86292717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).