N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide

C27H16Cl4FN5O2 — CID 110169286

About N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide

N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide (PubChem CID 110169286) has the molecular formula C27H16Cl4FN5O2 and a molecular weight of 603.27 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide
• PubChem CID: 110169286
• Molecular Formula: C27H16Cl4FN5O2
• Molecular Weight: 603.27 g/mol
• Exact Mass: 601.00
• IUPAC Name: N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide
• SMILES: O=C(Nc1c(Cl)cncc1Cl)/C(=N/c1c(Cl)cncc1Cl)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc12
• InChI: InChI=1S/C27H16Cl4FN5O2/c28-19-8-33-9-20(29)25(19)35-24(27(39)36-26-21(30)10-34-11-22(26)31)18-13-37(12-14-1-3-15(32)4-2-14)23-6-5-16(38)7-17(18)23/h1-11,13,38H,12H2,(H,34,36,39)/b35-24+
• InChIKey: KJWFOAWAOHOJPS-JWHWKPFMSA-N
• XLogP: 7.70
• TPSA: 92.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.27
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide?

The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide (CID 110169286) is N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide.

What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide?

The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide is O=C(Nc1c(Cl)cncc1Cl)/C(=N/c1c(Cl)cncc1Cl)c1cn(Cc2ccc(F)cc2)c2ccc(O)cc12.

What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide?

The InChIKey is KJWFOAWAOHOJPS-JWHWKPFMSA-N. The full InChI is InChI=1S/C27H16Cl4FN5O2/c28-19-8-33-9-20(29)25(19)35-24(27(39)36-26-21(30)10-34-11-22(26)31)18-13-37(12-14-1-3-15(32)4-2-14)23-6-5-16(38)7-17(18)23/h1-11,13,38H,12H2,(H,34,36,39)/b35-24+.

What are the key properties of N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide?

N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide has a molecular weight of 603.27 g/mol, XLogP of 7.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dichloro-4-pyridinyl)-2-[(3,5-dichloro-4-pyridinyl)imino]-2-[1-[(4-fluorophenyl)methyl]-5-hydroxyindol-3-yl]acetamide is sourced from PubChem (CID 110169286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).