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

C28H27ClF2N4 — CID 155589980

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]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine (PubChem CID 155589980) has the molecular formula C28H27ClF2N4 and a molecular weight of 493.00 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.

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
• PubChem CID: 155589980
• Molecular Formula: C28H27ClF2N4
• Molecular Weight: 493.00 g/mol
• Exact Mass: 492.19
• 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
• SMILES: Cc1ccccc1-c1c(Cl)c2c3cn[nH]c3ccc2n1Cc1ccc(CCNCCCF)cc1F
• InChI: InChI=1S/C28H27ClF2N4/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/h2-3,5-10,15-16,32H,4,11-14,17H2,1H3,(H,33,34)
• InChIKey: JNRXGFZOCJAMKQ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 45.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.00
LogP ≤ 5	6.83
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 N-[2-[4-[[8-chloro-7-(2-methylphenyl)-3H-pyrrolo[3,2-e]indazol-6-yl]methyl]-3-fluorophenyl]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 (CID 155589980) 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.

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?

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 is 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?

The InChIKey is JNRXGFZOCJAMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N4/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/h2-3,5-10,15-16,32H,4,11-14,17H2,1H3,(H,33,34).

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]-3-fluorophenyl]ethyl]-3-fluoropropan-1-amine has a molecular weight of 493.00 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 155589980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).