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

C30H32FN3O — CID 130181623

IUPAC4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
SMILESCc1cc(-c2ccc(-c3nc4cc(CC5CCC6C(O)CC(C)C56)[nH]c4cc3F)cc2)ccc1N
InChIInChI=1S/C30H32FN3O/c1-16-11-20(8-10-25(16)32)18-3-5-19(6-4-18)30-24(31)15-27-26(34-30)14-22(33-27)13-21-7-9-23-28(35)12-17(2)29(21)23/h3-6,8,10-11,14-15,17,21,23,28-29,33,35H,7,9,12-13,32H2,1-2H3
InChIKeyUHDQJGNDVJTZRB-UHFFFAOYSA-N
MW469.60 g/mol
LogP6.51
Rot. Bonds4

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

4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol (PubChem CID 130181623) has the molecular formula C30H32FN3O and a molecular weight of 469.60 g/mol. Its IUPAC name is 4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol.

Molecular Properties

Compound Name4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
PubChem CID130181623
Molecular FormulaC30H32FN3O
Molecular Weight469.60 g/mol
Exact Mass469.25
IUPAC Name4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol
SMILESCc1cc(-c2ccc(-c3nc4cc(CC5CCC6C(O)CC(C)C56)[nH]c4cc3F)cc2)ccc1N
InChIInChI=1S/C30H32FN3O/c1-16-11-20(8-10-25(16)32)18-3-5-19(6-4-18)30-24(31)15-27-26(34-30)14-22(33-27)13-21-7-9-23-28(35)12-17(2)29(21)23/h3-6,8,10-11,14-15,17,21,23,28-29,33,35H,7,9,12-13,32H2,1-2H3
InChIKeyUHDQJGNDVJTZRB-UHFFFAOYSA-N
XLogP6.51
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-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-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The IUPAC name of 4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol (CID 130181623) is 4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol.
What is the SMILES notation for 4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The canonical SMILES for 4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol is Cc1cc(-c2ccc(-c3nc4cc(CC5CCC6C(O)CC(C)C56)[nH]c4cc3F)cc2)ccc1N.
What is the InChIKey of 4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
The InChIKey is UHDQJGNDVJTZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O/c1-16-11-20(8-10-25(16)32)18-3-5-19(6-4-18)30-24(31)15-27-26(34-30)14-22(33-27)13-21-7-9-23-28(35)12-17(2)29(21)23/h3-6,8,10-11,14-15,17,21,23,28-29,33,35H,7,9,12-13,32H2,1-2H3.
What are the key properties of 4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol?
4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol has a molecular weight of 469.60 g/mol, XLogP of 6.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(4-amino-3-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]methyl]-3-methyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol is sourced from PubChem (CID 130181623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).