N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide

C23H13Cl2FN4O4 — CID 59451617

About N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide (PubChem CID 59451617) has the molecular formula C23H13Cl2FN4O4 and a molecular weight of 499.29 g/mol. Its IUPAC name is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide
• PubChem CID: 59451617
• Molecular Formula: C23H13Cl2FN4O4
• Molecular Weight: 499.29 g/mol
• Exact Mass: 498.03
• IUPAC Name: N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide
• SMILES: N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3cc4ccc([N+](=O)[O-])cc4[nH]3)c2F)c1
• InChI: InChI=1S/C23H13Cl2FN4O4/c24-15-5-12(10-27)6-17(8-15)34-22-18(25)4-2-14(21(22)26)11-28-23(31)20-7-13-1-3-16(30(32)33)9-19(13)29-20/h1-9,29H,11H2,(H,28,31)
• InChIKey: NHQSKVLYMHTZRC-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 121.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.29
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide?

The IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide (CID 59451617) is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide.

What is the SMILES notation for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide?

The canonical SMILES for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide is N#Cc1cc(Cl)cc(Oc2c(Cl)ccc(CNC(=O)c3cc4ccc([N+](=O)[O-])cc4[nH]3)c2F)c1.

What is the InChIKey of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide?

The InChIKey is NHQSKVLYMHTZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2FN4O4/c24-15-5-12(10-27)6-17(8-15)34-22-18(25)4-2-14(21(22)26)11-28-23(31)20-7-13-1-3-16(30(32)33)9-19(13)29-20/h1-9,29H,11H2,(H,28,31).

What are the key properties of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide?

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide has a molecular weight of 499.29 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 59451617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).