5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine

C28H35FN2 — CID 130181592

IUPAC5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
SMILESCCc1cc(-c2nc3cc(CC4CCC5C(C)CCC45)[nH]c3cc2F)ccc1C(C)C
InChIInChI=1S/C28H35FN2/c1-5-18-12-20(8-10-22(18)16(2)3)28-25(29)15-27-26(31-28)14-21(30-27)13-19-7-11-23-17(4)6-9-24(19)23/h8,10,12,14-17,19,23-24,30H,5-7,9,11,13H2,1-4H3
InChIKeyRZZCZUFVSJSRPI-UHFFFAOYSA-N
MW418.60 g/mol
LogP7.67
Rot. Bonds5

About 5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine

5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine (PubChem CID 130181592) has the molecular formula C28H35FN2 and a molecular weight of 418.60 g/mol. Its IUPAC name is 5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
PubChem CID130181592
Molecular FormulaC28H35FN2
Molecular Weight418.60 g/mol
Exact Mass418.28
IUPAC Name5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
SMILESCCc1cc(-c2nc3cc(CC4CCC5C(C)CCC45)[nH]c3cc2F)ccc1C(C)C
InChIInChI=1S/C28H35FN2/c1-5-18-12-20(8-10-22(18)16(2)3)28-25(29)15-27-26(31-28)14-21(30-27)13-19-7-11-23-17(4)6-9-24(19)23/h8,10,12,14-17,19,23-24,30H,5-7,9,11,13H2,1-4H3
InChIKeyRZZCZUFVSJSRPI-UHFFFAOYSA-N
XLogP7.67
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine (CID 130181592) is 5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine is CCc1cc(-c2nc3cc(CC4CCC5C(C)CCC45)[nH]c3cc2F)ccc1C(C)C.
What is the InChIKey of 5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is RZZCZUFVSJSRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN2/c1-5-18-12-20(8-10-22(18)16(2)3)28-25(29)15-27-26(31-28)14-21(30-27)13-19-7-11-23-17(4)6-9-24(19)23/h8,10,12,14-17,19,23-24,30H,5-7,9,11,13H2,1-4H3.
What are the key properties of 5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine?
5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 418.60 g/mol, XLogP of 7.67, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-4-propan-2-ylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 130181592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).