4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol

C26H30FN3O — CID 130181660

IUPAC4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
SMILESC/C(=N\c1ccccc1C)c1nc2cc(CC3CC(C)C4C(O)CCC34)[nH]c2cc1F
InChIInChI=1S/C26H30FN3O/c1-14-6-4-5-7-21(14)28-16(3)26-20(27)13-23-22(30-26)12-18(29-23)11-17-10-15(2)25-19(17)8-9-24(25)31/h4-7,12-13,15,17,19,24-25,29,31H,8-11H2,1-3H3/b28-16+
InChIKeyOHSKABJHXOXJSW-LQKURTRISA-N
MW419.54 g/mol
LogP5.74
Rot. Bonds4

About 4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol

4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol (PubChem CID 130181660) has the molecular formula C26H30FN3O and a molecular weight of 419.54 g/mol. Its IUPAC name is 4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol.

Molecular Properties

Compound Name4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
PubChem CID130181660
Molecular FormulaC26H30FN3O
Molecular Weight419.54 g/mol
Exact Mass419.24
IUPAC Name4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
SMILESC/C(=N\c1ccccc1C)c1nc2cc(CC3CC(C)C4C(O)CCC34)[nH]c2cc1F
InChIInChI=1S/C26H30FN3O/c1-14-6-4-5-7-21(14)28-16(3)26-20(27)13-23-22(30-26)12-18(29-23)11-17-10-15(2)25-19(17)8-9-24(25)31/h4-7,12-13,15,17,19,24-25,29,31H,8-11H2,1-3H3/b28-16+
InChIKeyOHSKABJHXOXJSW-LQKURTRISA-N
XLogP5.74
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The IUPAC name of 4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol (CID 130181660) is 4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol.
What is the SMILES notation for 4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The canonical SMILES for 4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol is C/C(=N\c1ccccc1C)c1nc2cc(CC3CC(C)C4C(O)CCC34)[nH]c2cc1F.
What is the InChIKey of 4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The InChIKey is OHSKABJHXOXJSW-LQKURTRISA-N. The full InChI is InChI=1S/C26H30FN3O/c1-14-6-4-5-7-21(14)28-16(3)26-20(27)13-23-22(30-26)12-18(29-23)11-17-10-15(2)25-19(17)8-9-24(25)31/h4-7,12-13,15,17,19,24-25,29,31H,8-11H2,1-3H3/b28-16+.
What are the key properties of 4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol has a molecular weight of 419.54 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-fluoro-5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-6-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol is sourced from PubChem (CID 130181660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).