1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine

C20H27N5O2S — CID 155985761

IUPAC1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine
SMILESCCn1ccc2cc(CC3CCCN(S(=O)(=O)c4cn(C)cn4)CC3)cnc21
InChIInChI=1S/C20H27N5O2S/c1-3-24-9-7-18-12-17(13-21-20(18)24)11-16-5-4-8-25(10-6-16)28(26,27)19-14-23(2)15-22-19/h7,9,12-16H,3-6,8,10-11H2,1-2H3
InChIKeySXUJXIGZTBQKNW-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.82
Rot. Bonds5

About 1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine

1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine (PubChem CID 155985761) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine
PubChem CID155985761
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine
SMILESCCn1ccc2cc(CC3CCCN(S(=O)(=O)c4cn(C)cn4)CC3)cnc21
InChIInChI=1S/C20H27N5O2S/c1-3-24-9-7-18-12-17(13-21-20(18)24)11-16-5-4-8-25(10-6-16)28(26,27)19-14-23(2)15-22-19/h7,9,12-16H,3-6,8,10-11H2,1-2H3
InChIKeySXUJXIGZTBQKNW-UHFFFAOYSA-N
XLogP2.82
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine (CID 155985761) is 1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine is CCn1ccc2cc(CC3CCCN(S(=O)(=O)c4cn(C)cn4)CC3)cnc21.
What is the InChIKey of 1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine?
The InChIKey is SXUJXIGZTBQKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-3-24-9-7-18-12-17(13-21-20(18)24)11-16-5-4-8-25(10-6-16)28(26,27)19-14-23(2)15-22-19/h7,9,12-16H,3-6,8,10-11H2,1-2H3.
What are the key properties of 1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine?
1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine has a molecular weight of 401.54 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[[1-(1-methylimidazol-4-yl)sulfonylazepan-4-yl]methyl]pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 155985761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).