N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-indole-2-carboxamide

C30H27Cl2FN4O3 — CID 59451559

About N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-indole-2-carboxamide

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-indole-2-carboxamide (PubChem CID 59451559) has the molecular formula C30H27Cl2FN4O3 and a molecular weight of 581.48 g/mol. Its IUPAC name is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-indole-2-carboxamide
• PubChem CID: 59451559
• Molecular Formula: C30H27Cl2FN4O3
• Molecular Weight: 581.48 g/mol
• Exact Mass: 580.14
• IUPAC Name: N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-indole-2-carboxamide
• SMILES: CN1CCCC1CCOc1ccc2[nH]c(C(=O)NCc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)cc2c1
• InChI: InChI=1S/C30H27Cl2FN4O3/c1-37-9-2-3-22(37)8-10-39-23-5-7-26-20(13-23)14-27(36-26)30(38)35-17-19-4-6-25(32)29(28(19)33)40-24-12-18(16-34)11-21(31)15-24/h4-7,11-15,22,36H,2-3,8-10,17H2,1H3,(H,35,38)
• InChIKey: DBHBWRFZJLWMMY-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 90.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.48
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
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]-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-indole-2-carboxamide?

The IUPAC name of N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-indole-2-carboxamide (CID 59451559) is N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-indole-2-carboxamide is CN1CCCC1CCOc1ccc2[nH]c(C(=O)NCc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)cc2c1.

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

The InChIKey is DBHBWRFZJLWMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN4O3/c1-37-9-2-3-22(37)8-10-39-23-5-7-26-20(13-23)14-27(36-26)30(38)35-17-19-4-6-25(32)29(28(19)33)40-24-12-18(16-34)11-21(31)15-24/h4-7,11-15,22,36H,2-3,8-10,17H2,1H3,(H,35,38).

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

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-indole-2-carboxamide has a molecular weight of 581.48 g/mol, XLogP of 7.07, 9 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]-5-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1H-indole-2-carboxamide is sourced from PubChem (CID 59451559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).