1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one

C24H23FN2OS — CID 162054535

IUPAC1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one
SMILESO=C(C#Cc1ccccc1F)CCCCCC(=S)CCc1ccnc2[nH]ccc12
InChIInChI=1S/C24H23FN2OS/c25-23-9-5-4-6-19(23)10-12-20(28)7-2-1-3-8-21(29)13-11-18-14-16-26-24-22(18)15-17-27-24/h4-6,9,14-17H,1-3,7-8,11,13H2,(H,26,27)
InChIKeyJIELCGSJNNBXKC-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.58
Rot. Bonds9

About 1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one

1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one (PubChem CID 162054535) has the molecular formula C24H23FN2OS and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one
PubChem CID162054535
Molecular FormulaC24H23FN2OS
Molecular Weight406.53 g/mol
Exact Mass406.15
IUPAC Name1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one
SMILESO=C(C#Cc1ccccc1F)CCCCCC(=S)CCc1ccnc2[nH]ccc12
InChIInChI=1S/C24H23FN2OS/c25-23-9-5-4-6-19(23)10-12-20(28)7-2-1-3-8-21(29)13-11-18-14-16-26-24-22(18)15-17-27-24/h4-6,9,14-17H,1-3,7-8,11,13H2,(H,26,27)
InChIKeyJIELCGSJNNBXKC-UHFFFAOYSA-N
XLogP5.58
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-amino-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)heptane-3-thione
CID 158768412
1-(5-amino-2-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)pentane-3-thione;3-(aminomethyl)-4-fluoroaniline;deuteriomethane;N,N-diethylethanamine;4-(isothiocyanatomethyl)-1H-pyrrolo[2,3-b]pyridine;methane
CID 161306583
4-(2-phenylethyl)-1H-pyrrolo[2,3-b]pyridine
CID 19916805
3-(4-fluorophenyl)-N-[2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylcarbamothioylamino)ethyl]prop-2-ynamide
CID 71555236
1-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3-(2-pyrrol-1-ylphenyl)propan-2-one
CID 174641291
2-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylamino)benzamide
CID 167824179
4-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)benzamide
CID 134793219
N-cyclohexyl-5-[2-(2-fluorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156786306
3-[3-(3-phenylprop-2-ynoylamino)phenyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)propanamide
CID 71555745
1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;dihydrochloride
CID 69263704
N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide
CID 123371315
3-phenyl-1-[3-(1H-pyrrolo[2,3-b]pyridin-4-ylmethylsulfamoylamino)azetidin-1-yl]prop-2-yn-1-one
CID 71555000

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one?
The IUPAC name of 1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one (CID 162054535) is 1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one.
What is the SMILES notation for 1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one?
The canonical SMILES for 1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one is O=C(C#Cc1ccccc1F)CCCCCC(=S)CCc1ccnc2[nH]ccc12.
What is the InChIKey of 1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one?
The InChIKey is JIELCGSJNNBXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2OS/c25-23-9-5-4-6-19(23)10-12-20(28)7-2-1-3-8-21(29)13-11-18-14-16-26-24-22(18)15-17-27-24/h4-6,9,14-17H,1-3,7-8,11,13H2,(H,26,27).
What are the key properties of 1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one?
1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one has a molecular weight of 406.53 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-11-(1H-pyrrolo[2,3-b]pyridin-4-yl)-9-sulfanylideneundec-1-yn-3-one is sourced from PubChem (CID 162054535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).