N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide

C23H17Cl3FN3O2 — CID 89041799

About N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide

N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide (PubChem CID 89041799) has the molecular formula C23H17Cl3FN3O2 and a molecular weight of 492.77 g/mol. Its IUPAC name is N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide
• PubChem CID: 89041799
• Molecular Formula: C23H17Cl3FN3O2
• Molecular Weight: 492.77 g/mol
• Exact Mass: 491.04
• IUPAC Name: N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide
• SMILES: Cc1c(C(=O)NCc2ccc(Cl)c(Oc3cc(N)cc(Cl)c3)c2F)[nH]c2ccc(Cl)cc12
• InChI: InChI=1S/C23H17Cl3FN3O2/c1-11-17-8-13(24)3-5-19(17)30-21(11)23(31)29-10-12-2-4-18(26)22(20(12)27)32-16-7-14(25)6-15(28)9-16/h2-9,30H,10,28H2,1H3,(H,29,31)
• InChIKey: MKRYILVWIHXXAW-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 80.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.77
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide (CID 89041799) is N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide is Cc1c(C(=O)NCc2ccc(Cl)c(Oc3cc(N)cc(Cl)c3)c2F)[nH]c2ccc(Cl)cc12.

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

The InChIKey is MKRYILVWIHXXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl3FN3O2/c1-11-17-8-13(24)3-5-19(17)30-21(11)23(31)29-10-12-2-4-18(26)22(20(12)27)32-16-7-14(25)6-15(28)9-16/h2-9,30H,10,28H2,1H3,(H,29,31).

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

N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide has a molecular weight of 492.77 g/mol, XLogP of 6.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(3-amino-5-chlorophenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-3-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 89041799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).