2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol

C18H15BrFN3O — CID 123513679

IUPAC2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol
SMILESCc1cnc2[nH]cc(-c3cc4c(ccn4CCO)cc3F)c2c1Br
InChIInChI=1S/C18H15BrFN3O/c1-10-8-21-18-16(17(10)19)13(9-22-18)12-7-15-11(6-14(12)20)2-3-23(15)4-5-24/h2-3,6-9,24H,4-5H2,1H3,(H,21,22)
InChIKeyHKARGYUGQKCANU-UHFFFAOYSA-N
MW388.24 g/mol
LogP4.39
Rot. Bonds3

About 2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol

2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol (PubChem CID 123513679) has the molecular formula C18H15BrFN3O and a molecular weight of 388.24 g/mol. Its IUPAC name is 2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol.

Molecular Properties

Compound Name2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol
PubChem CID123513679
Molecular FormulaC18H15BrFN3O
Molecular Weight388.24 g/mol
Exact Mass387.04
IUPAC Name2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol
SMILESCc1cnc2[nH]cc(-c3cc4c(ccn4CCO)cc3F)c2c1Br
InChIInChI=1S/C18H15BrFN3O/c1-10-8-21-18-16(17(10)19)13(9-22-18)12-7-15-11(6-14(12)20)2-3-23(15)4-5-24/h2-3,6-9,24H,4-5H2,1H3,(H,21,22)
InChIKeyHKARGYUGQKCANU-UHFFFAOYSA-N
XLogP4.39
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol?
The IUPAC name of 2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol (CID 123513679) is 2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol.
What is the SMILES notation for 2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol?
The canonical SMILES for 2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol is Cc1cnc2[nH]cc(-c3cc4c(ccn4CCO)cc3F)c2c1Br.
What is the InChIKey of 2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol?
The InChIKey is HKARGYUGQKCANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O/c1-10-8-21-18-16(17(10)19)13(9-22-18)12-7-15-11(6-14(12)20)2-3-23(15)4-5-24/h2-3,6-9,24H,4-5H2,1H3,(H,21,22).
What are the key properties of 2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol?
2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol has a molecular weight of 388.24 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-bromo-5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoroindol-1-yl]ethanol is sourced from PubChem (CID 123513679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).