2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline

C31H28FN3 — CID 11540566

About 2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline

2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 11540566) has the molecular formula C31H28FN3 and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 11540566
• Molecular Formula: C31H28FN3
• Molecular Weight: 461.58 g/mol
• Exact Mass: 461.23
• IUPAC Name: 2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline
• SMILES: Cc1c(Cc2ccccc2)c2c(N3CCc4ccccc4C3)nccc2n1Cc1ccccc1F
• InChI: InChI=1S/C31H28FN3/c1-22-27(19-23-9-3-2-4-10-23)30-29(35(22)21-26-13-7-8-14-28(26)32)15-17-33-31(30)34-18-16-24-11-5-6-12-25(24)20-34/h2-15,17H,16,18-21H2,1H3
• InChIKey: DJYJTEDOUHPIKH-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.58
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline (CID 11540566) is 2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline is Cc1c(Cc2ccccc2)c2c(N3CCc4ccccc4C3)nccc2n1Cc1ccccc1F.

What is the InChIKey of 2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline?

The InChIKey is DJYJTEDOUHPIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3/c1-22-27(19-23-9-3-2-4-10-23)30-29(35(22)21-26-13-7-8-14-28(26)32)15-17-33-31(30)34-18-16-24-11-5-6-12-25(24)20-34/h2-15,17H,16,18-21H2,1H3.

What are the key properties of 2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline?

2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 461.58 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-benzyl-1-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-c]pyridin-4-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11540566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).