5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol

C30H33FN2O3 — CID 23206155

IUPAC5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol
SMILESC=C(C(C)C)C(O)C(c1ccc(F)cc1)C(O)CC(O)(Cc1ccccc1)c1cnc2[nH]ccc2c1
InChIInChI=1S/C30H33FN2O3/c1-19(2)20(3)28(35)27(22-9-11-25(31)12-10-22)26(34)17-30(36,16-21-7-5-4-6-8-21)24-15-23-13-14-32-29(23)33-18-24/h4-15,18-19,26-28,34-36H,3,16-17H2,1-2H3,(H,32,33)
InChIKeyHXBGTEUYLUSRPX-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.24
Rot. Bonds10

About 5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol

5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol (PubChem CID 23206155) has the molecular formula C30H33FN2O3 and a molecular weight of 488.60 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol.

Molecular Properties

Compound Name5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol
PubChem CID23206155
Molecular FormulaC30H33FN2O3
Molecular Weight488.60 g/mol
Exact Mass488.25
IUPAC Name5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol
SMILESC=C(C(C)C)C(O)C(c1ccc(F)cc1)C(O)CC(O)(Cc1ccccc1)c1cnc2[nH]ccc2c1
InChIInChI=1S/C30H33FN2O3/c1-19(2)20(3)28(35)27(22-9-11-25(31)12-10-22)26(34)17-30(36,16-21-7-5-4-6-8-21)24-15-23-13-14-32-29(23)33-18-24/h4-15,18-19,26-28,34-36H,3,16-17H2,1-2H3,(H,32,33)
InChIKeyHXBGTEUYLUSRPX-UHFFFAOYSA-N
XLogP5.24
TPSA89.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol?
The IUPAC name of 5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol (CID 23206155) is 5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol.
What is the SMILES notation for 5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol?
The canonical SMILES for 5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol is C=C(C(C)C)C(O)C(c1ccc(F)cc1)C(O)CC(O)(Cc1ccccc1)c1cnc2[nH]ccc2c1.
What is the InChIKey of 5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol?
The InChIKey is HXBGTEUYLUSRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O3/c1-19(2)20(3)28(35)27(22-9-11-25(31)12-10-22)26(34)17-30(36,16-21-7-5-4-6-8-21)24-15-23-13-14-32-29(23)33-18-24/h4-15,18-19,26-28,34-36H,3,16-17H2,1-2H3,(H,32,33).
What are the key properties of 5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol?
5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol has a molecular weight of 488.60 g/mol, XLogP of 5.24, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-8-methyl-7-methylidene-1-phenyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)nonane-2,4,6-triol is sourced from PubChem (CID 23206155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).