N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-[3-[(2-methylpropan-2-yl)oxy]propanoylamino]-1H-indole-2-carboxamide

C30H27Cl2FN4O4 — CID 59451573

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

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-[3-[(2-methylpropan-2-yl)oxy]propanoylamino]-1H-indole-2-carboxamide (PubChem CID 59451573) has the molecular formula C30H27Cl2FN4O4 and a molecular weight of 597.47 g/mol. Its IUPAC name is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-[3-[(2-methylpropan-2-yl)oxy]propanoylamino]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-[3-[(2-methylpropan-2-yl)oxy]propanoylamino]-1H-indole-2-carboxamide
• PubChem CID: 59451573
• Molecular Formula: C30H27Cl2FN4O4
• Molecular Weight: 597.47 g/mol
• Exact Mass: 596.14
• IUPAC Name: N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-[3-[(2-methylpropan-2-yl)oxy]propanoylamino]-1H-indole-2-carboxamide
• SMILES: CC(C)(C)OCCC(=O)Nc1ccc2cc(C(=O)NCc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)[nH]c2c1
• InChI: InChI=1S/C30H27Cl2FN4O4/c1-30(2,3)40-9-8-26(38)36-21-6-4-18-12-25(37-24(18)14-21)29(39)35-16-19-5-7-23(32)28(27(19)33)41-22-11-17(15-34)10-20(31)13-22/h4-7,10-14,37H,8-9,16H2,1-3H3,(H,35,39)(H,36,38)
• InChIKey: WNPCIJGJKRFGFP-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 116.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.47
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-[3-[(2-methylpropan-2-yl)oxy]propanoylamino]-1H-indole-2-carboxamide (CID 59451573) is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-[3-[(2-methylpropan-2-yl)oxy]propanoylamino]-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-[3-[(2-methylpropan-2-yl)oxy]propanoylamino]-1H-indole-2-carboxamide is CC(C)(C)OCCC(=O)Nc1ccc2cc(C(=O)NCc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)[nH]c2c1.

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

The InChIKey is WNPCIJGJKRFGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O4/c1-30(2,3)40-9-8-26(38)36-21-6-4-18-12-25(37-24(18)14-21)29(39)35-16-19-5-7-23(32)28(27(19)33)41-22-11-17(15-34)10-20(31)13-22/h4-7,10-14,37H,8-9,16H2,1-3H3,(H,35,39)(H,36,38).

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

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-6-[3-[(2-methylpropan-2-yl)oxy]propanoylamino]-1H-indole-2-carboxamide has a molecular weight of 597.47 g/mol, XLogP of 7.35, 9 rotatable bonds, 3 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-[3-[(2-methylpropan-2-yl)oxy]propanoylamino]-1H-indole-2-carboxamide is sourced from PubChem (CID 59451573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).