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

C29H35FN2 — CID 130181439

IUPAC5-(4-cyclohexylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
SMILESCC1CCC2C(Cc3cc4nc(-c5ccc(C6CCCCC6)cc5)c(F)cc4[nH]3)CCC12
InChIInChI=1S/C29H35FN2/c1-18-7-13-25-22(12-14-24(18)25)15-23-16-27-28(31-23)17-26(30)29(32-27)21-10-8-20(9-11-21)19-5-3-2-4-6-19/h8-11,16-19,22,24-25,31H,2-7,12-15H2,1H3
InChIKeyZMEZYPGNLDZNIW-UHFFFAOYSA-N
MW430.61 g/mol
LogP8.03
Rot. Bonds4

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

5-(4-cyclohexylphenyl)-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 130181439) has the molecular formula C29H35FN2 and a molecular weight of 430.61 g/mol. Its IUPAC name is 5-(4-cyclohexylphenyl)-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-(4-cyclohexylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
PubChem CID130181439
Molecular FormulaC29H35FN2
Molecular Weight430.61 g/mol
Exact Mass430.28
IUPAC Name5-(4-cyclohexylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine
SMILESCC1CCC2C(Cc3cc4nc(-c5ccc(C6CCCCC6)cc5)c(F)cc4[nH]3)CCC12
InChIInChI=1S/C29H35FN2/c1-18-7-13-25-22(12-14-24(18)25)15-23-16-27-28(31-23)17-26(30)29(32-27)21-10-8-20(9-11-21)19-5-3-2-4-6-19/h8-11,16-19,22,24-25,31H,2-7,12-15H2,1H3
InChIKeyZMEZYPGNLDZNIW-UHFFFAOYSA-N
XLogP8.03
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 5-(4-cyclohexylphenyl)-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-(4-cyclohexylphenyl)-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-(4-cyclohexylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine (CID 130181439) is 5-(4-cyclohexylphenyl)-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-(4-cyclohexylphenyl)-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-(4-cyclohexylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine is CC1CCC2C(Cc3cc4nc(-c5ccc(C6CCCCC6)cc5)c(F)cc4[nH]3)CCC12.
What is the InChIKey of 5-(4-cyclohexylphenyl)-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 ZMEZYPGNLDZNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2/c1-18-7-13-25-22(12-14-24(18)25)15-23-16-27-28(31-23)17-26(30)29(32-27)21-10-8-20(9-11-21)19-5-3-2-4-6-19/h8-11,16-19,22,24-25,31H,2-7,12-15H2,1H3.
What are the key properties of 5-(4-cyclohexylphenyl)-6-fluoro-2-[(4-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)methyl]-1H-pyrrolo[3,2-b]pyridine?
5-(4-cyclohexylphenyl)-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 430.61 g/mol, XLogP of 8.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexylphenyl)-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 130181439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).