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

C56H55Cl2F3N8 — CID 167593369

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

N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine (PubChem CID 167593369) has the molecular formula C56H55Cl2F3N8 and a molecular weight of 968.01 g/mol. Its IUPAC name is N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine.

Molecular Properties

• Compound Name: N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine
• PubChem CID: 167593369
• Molecular Formula: C56H55Cl2F3N8
• Molecular Weight: 968.01 g/mol
• Exact Mass: 966.39
• IUPAC Name: N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine
• SMILES: Cc1ccccc1-c1c(Cl)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCCF)cc1.Cc1ccccc1-c1c(Cl)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCCF)cc1F
• InChI: InChI=1S/C28H27ClF2N4.C28H28ClFN4/c1-18-5-2-3-6-21(18)28-27(29)26-22-16-33-34-24(22)9-10-25(26)35(28)17-20-8-7-19(15-23(20)31)11-14-32-13-4-12-30;1-19-5-2-3-6-22(19)28-27(29)26-23-17-32-33-24(23)11-12-25(26)34(28)18-21-9-7-20(8-10-21)13-16-31-15-4-14-30/h2-3,5-10,15-16,32H,4,11-14,17H2,1H3,(H,33,34);2-3,5-12,17,31H,4,13-16,18H2,1H3,(H,32,33)
• InChIKey: ISCRLHWHBKXNCO-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 91.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.01
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine (CID 167593369) is N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine.

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

The canonical SMILES for N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine is Cc1ccccc1-c1c(Cl)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCCF)cc1.Cc1ccccc1-c1c(Cl)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCCF)cc1F.

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

The InChIKey is ISCRLHWHBKXNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N4.C28H28ClFN4/c1-18-5-2-3-6-21(18)28-27(29)26-22-16-33-34-24(22)9-10-25(26)35(28)17-20-8-7-19(15-23(20)31)11-14-32-13-4-12-30;1-19-5-2-3-6-22(19)28-27(29)26-23-17-32-33-24(23)11-12-25(26)34(28)18-21-9-7-20(8-10-21)13-16-31-15-4-14-30/h2-3,5-10,15-16,32H,4,11-14,17H2,1H3,(H,33,34);2-3,5-12,17,31H,4,13-16,18H2,1H3,(H,32,33).

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

N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine has a molecular weight of 968.01 g/mol, XLogP of 13.51, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine;N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]phenyl]ethyl]-3-fluoropropan-1-amine is sourced from PubChem (CID 167593369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).