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

C21H22ClN5O2S — CID 86291948

IUPAC1'-[[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
SMILES[H]N=S(C)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)cnc21
InChIInChI=1S/C21H22ClN5O2S/c1-30(23,29)8-2-7-26-16(10-14-9-15(22)11-25-19(14)26)13-27-18-12-24-6-3-17(18)21(4-5-21)20(27)28/h3,6,9-12,23H,2,4-5,7-8,13H2,1H3
InChIKeyJTIPNQCRXVZUSQ-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.73
Rot. Bonds6

About 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

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 (PubChem CID 86291948) has the molecular formula C21H22ClN5O2S and a molecular weight of 443.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-[[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
PubChem CID86291948
Molecular FormulaC21H22ClN5O2S
Molecular Weight443.96 g/mol
Exact Mass443.12
IUPAC Name1'-[[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
SMILES[H]N=S(C)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)cnc21
InChIInChI=1S/C21H22ClN5O2S/c1-30(23,29)8-2-7-26-16(10-14-9-15(22)11-25-19(14)26)13-27-18-12-24-6-3-17(18)21(4-5-21)20(27)28/h3,6,9-12,23H,2,4-5,7-8,13H2,1H3
InChIKeyJTIPNQCRXVZUSQ-UHFFFAOYSA-N
XLogP3.73
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]N=S(C)(=O)CCCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)cnc21.
What is the InChIKey of 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?
The InChIKey is JTIPNQCRXVZUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2S/c1-30(23,29)8-2-7-26-16(10-14-9-15(22)11-25-19(14)26)13-27-18-12-24-6-3-17(18)21(4-5-21)20(27)28/h3,6,9-12,23H,2,4-5,7-8,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 443.96 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86291948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).