3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine

C28H28F2N4 — CID 139336494

About 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine

3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine (PubChem CID 139336494) has the molecular formula C28H28F2N4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine
• PubChem CID: 139336494
• Molecular Formula: C28H28F2N4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.23
• IUPAC Name: 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine
• SMILES: Cc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCCF)cc1
• InChI: InChI=1S/C28H28F2N4/c1-19-5-2-3-6-22(19)28-27(30)26-23-17-32-33-24(23)11-12-25(26)34(28)18-21-9-7-20(8-10-21)13-16-31-15-4-14-29/h2-3,5-12,17,31H,4,13-16,18H2,1H3,(H,32,33)
• InChIKey: XSBBWSVXDSQSFR-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 45.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine?

The IUPAC name of 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine (CID 139336494) is 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine.

What is the SMILES notation for 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine?

The canonical SMILES for 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine is Cc1ccccc1-c1c(F)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCCF)cc1.

What is the InChIKey of 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine?

The InChIKey is XSBBWSVXDSQSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4/c1-19-5-2-3-6-22(19)28-27(30)26-23-17-32-33-24(23)11-12-25(26)34(28)18-21-9-7-20(8-10-21)13-16-31-15-4-14-29/h2-3,5-12,17,31H,4,13-16,18H2,1H3,(H,32,33).

What are the key properties of 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine?

3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine has a molecular weight of 458.56 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[2-[4-[[8-fluoro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 139336494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).