1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol

C19H23FN2O2 — CID 155017574

IUPAC1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol
SMILESCN1CC(C)(C)c2nc(C(O)CO)c(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C19H23FN2O2/c1-19(2)11-22(3)15-9-13(8-12-4-6-14(20)7-5-12)17(16(24)10-23)21-18(15)19/h4-7,9,16,23-24H,8,10-11H2,1-3H3
InChIKeyXNUZVQOOORDCTO-UHFFFAOYSA-N
MW330.40 g/mol
LogP2.56
Rot. Bonds4

About 1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol

1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol (PubChem CID 155017574) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol
PubChem CID155017574
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol
SMILESCN1CC(C)(C)c2nc(C(O)CO)c(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C19H23FN2O2/c1-19(2)11-22(3)15-9-13(8-12-4-6-14(20)7-5-12)17(16(24)10-23)21-18(15)19/h4-7,9,16,23-24H,8,10-11H2,1-3H3
InChIKeyXNUZVQOOORDCTO-UHFFFAOYSA-N
XLogP2.56
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol?
The IUPAC name of 1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol (CID 155017574) is 1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol?
The canonical SMILES for 1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol is CN1CC(C)(C)c2nc(C(O)CO)c(Cc3ccc(F)cc3)cc21.
What is the InChIKey of 1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol?
The InChIKey is XNUZVQOOORDCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O2/c1-19(2)11-22(3)15-9-13(8-12-4-6-14(20)7-5-12)17(16(24)10-23)21-18(15)19/h4-7,9,16,23-24H,8,10-11H2,1-3H3.
What are the key properties of 1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol?
1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol has a molecular weight of 330.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-fluorophenyl)methyl]-1,3,3-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]ethane-1,2-diol is sourced from PubChem (CID 155017574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).