2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine

C29H37FN2 — CID 130181625

IUPAC2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine
SMILESCC(C)CCc1ccc(-c2nc3cc(CC4CC(C)C5C(C)CCC45)[nH]c3cc2F)cc1
InChIInChI=1S/C29H37FN2/c1-17(2)5-7-20-8-10-21(11-9-20)29-25(30)16-27-26(32-29)15-23(31-27)14-22-13-19(4)28-18(3)6-12-24(22)28/h8-11,15-19,22,24,28,31H,5-7,12-14H2,1-4H3
InChIKeyBKSNKXNTJRFYSG-UHFFFAOYSA-N
MW432.63 g/mol
LogP7.82
Rot. Bonds6

About 2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine

2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine (PubChem CID 130181625) has the molecular formula C29H37FN2 and a molecular weight of 432.63 g/mol. Its IUPAC name is 2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine
PubChem CID130181625
Molecular FormulaC29H37FN2
Molecular Weight432.63 g/mol
Exact Mass432.29
IUPAC Name2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine
SMILESCC(C)CCc1ccc(-c2nc3cc(CC4CC(C)C5C(C)CCC45)[nH]c3cc2F)cc1
InChIInChI=1S/C29H37FN2/c1-17(2)5-7-20-8-10-21(11-9-20)29-25(30)16-27-26(32-29)15-23(31-27)14-22-13-19(4)28-18(3)6-12-24(22)28/h8-11,15-19,22,24,28,31H,5-7,12-14H2,1-4H3
InChIKeyBKSNKXNTJRFYSG-UHFFFAOYSA-N
XLogP7.82
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine (CID 130181625) is 2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine is CC(C)CCc1ccc(-c2nc3cc(CC4CC(C)C5C(C)CCC45)[nH]c3cc2F)cc1.
What is the InChIKey of 2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is BKSNKXNTJRFYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2/c1-17(2)5-7-20-8-10-21(11-9-20)29-25(30)16-27-26(32-29)15-23(31-27)14-22-13-19(4)28-18(3)6-12-24(22)28/h8-11,15-19,22,24,28,31H,5-7,12-14H2,1-4H3.
What are the key properties of 2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine?
2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 432.63 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-6-fluoro-5-[4-(3-methylbutyl)phenyl]-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 130181625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).