3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one

C21H22FN5O4S — CID 72826502

IUPAC3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one
SMILESCS(=O)(=O)CCCn1c(CN2C(=O)C(=NOCCF)c3cccnc32)nc2ccccc21
InChIInChI=1S/C21H22FN5O4S/c1-32(29,30)13-5-11-26-17-8-3-2-7-16(17)24-18(26)14-27-20-15(6-4-10-23-20)19(21(27)28)25-31-12-9-22/h2-4,6-8,10H,5,9,11-14H2,1H3
InChIKeyMGHRPJLBNYETFM-UHFFFAOYSA-N
MW459.50 g/mol
LogP2.10
Rot. Bonds9

About 3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one

3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one (PubChem CID 72826502) has the molecular formula C21H22FN5O4S and a molecular weight of 459.50 g/mol. Its IUPAC name is 3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one
PubChem CID72826502
Molecular FormulaC21H22FN5O4S
Molecular Weight459.50 g/mol
Exact Mass459.14
IUPAC Name3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one
SMILESCS(=O)(=O)CCCn1c(CN2C(=O)C(=NOCCF)c3cccnc32)nc2ccccc21
InChIInChI=1S/C21H22FN5O4S/c1-32(29,30)13-5-11-26-17-8-3-2-7-16(17)24-18(26)14-27-20-15(6-4-10-23-20)19(21(27)28)25-31-12-9-22/h2-4,6-8,10H,5,9,11-14H2,1H3
InChIKeyMGHRPJLBNYETFM-UHFFFAOYSA-N
XLogP2.10
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 18334841
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CID 23517095
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CID 23517099
CID 23517099
CID 23517119
CID 23517119
CID 23517121
CID 23517121
CID 23517124
CID 23517124
CID 23517134
CID 23517134
CID 11385616
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CID 23517120
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CID 44431262
CID 44431262

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one (CID 72826502) is 3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one is CS(=O)(=O)CCCn1c(CN2C(=O)C(=NOCCF)c3cccnc32)nc2ccccc21.
What is the InChIKey of 3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is MGHRPJLBNYETFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O4S/c1-32(29,30)13-5-11-26-17-8-3-2-7-16(17)24-18(26)14-27-20-15(6-4-10-23-20)19(21(27)28)25-31-12-9-22/h2-4,6-8,10H,5,9,11-14H2,1H3.
What are the key properties of 3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one?
3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 459.50 g/mol, XLogP of 2.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethoxyimino)-1-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 72826502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).