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

C21H21ClN4O3S — CID 86280026

IUPAC1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESCS(=O)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)nc2cc(Cl)ccc21
InChIInChI=1S/C21H21ClN4O3S/c1-30(28,29)10-2-9-25-17-4-3-14(22)11-16(17)24-19(25)13-26-18-12-23-8-5-15(18)21(6-7-21)20(26)27/h3-5,8,11-12H,2,6-7,9-10,13H2,1H3
InChIKeyAQFJBVYVTNRNJB-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.10
Rot. Bonds6

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

1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one (PubChem CID 86280026) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one.

Molecular Properties

Compound Name1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
PubChem CID86280026
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one
SMILESCS(=O)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)nc2cc(Cl)ccc21
InChIInChI=1S/C21H21ClN4O3S/c1-30(28,29)10-2-9-25-17-4-3-14(22)11-16(17)24-19(25)13-26-18-12-23-8-5-15(18)21(6-7-21)20(26)27/h3-5,8,11-12H,2,6-7,9-10,13H2,1H3
InChIKeyAQFJBVYVTNRNJB-UHFFFAOYSA-N
XLogP3.10
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The IUPAC name of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one (CID 86280026) is 1'-[[5-chloro-1-(3-methylsulfonylpropyl)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-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The canonical SMILES for 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one is CS(=O)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)nc2cc(Cl)ccc21.
What is the InChIKey of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
The InChIKey is AQFJBVYVTNRNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-30(28,29)10-2-9-25-17-4-3-14(22)11-16(17)24-19(25)13-26-18-12-23-8-5-15(18)21(6-7-21)20(26)27/h3-5,8,11-12H,2,6-7,9-10,13H2,1H3.
What are the key properties of 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one?
1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one has a molecular weight of 444.94 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]spiro[cyclopropane-1,3'-pyrrolo[2,3-c]pyridine]-2'-one is sourced from PubChem (CID 86280026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).