6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide

C33H34Cl2N4O2 — CID 163609769

About 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide (PubChem CID 163609769) has the molecular formula C33H34Cl2N4O2 and a molecular weight of 589.57 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide
• PubChem CID: 163609769
• Molecular Formula: C33H34Cl2N4O2
• Molecular Weight: 589.57 g/mol
• Exact Mass: 588.21
• IUPAC Name: 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide
• SMILES: Cc1ccc(NC(=O)C2=C(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3C2)cn1
• InChI: InChI=1S/C33H34Cl2N4O2/c1-18-14-24(15-19(2)32(18)35)41-13-7-8-25-26-11-12-29(34)31(30-21(4)38-39(6)22(30)5)27(26)16-28(25)33(40)37-23-10-9-20(3)36-17-23/h9-12,14-15,17H,7-8,13,16H2,1-6H3,(H,37,40)
• InChIKey: LBTCDZJNTIIBCW-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.57
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide?

The IUPAC name of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide (CID 163609769) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide.

What is the SMILES notation for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide?

The canonical SMILES for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide is Cc1ccc(NC(=O)C2=C(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3C2)cn1.

What is the InChIKey of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide?

The InChIKey is LBTCDZJNTIIBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N4O2/c1-18-14-24(15-19(2)32(18)35)41-13-7-8-25-26-11-12-29(34)31(30-21(4)38-39(6)22(30)5)27(26)16-28(25)33(40)37-23-10-9-20(3)36-17-23/h9-12,14-15,17H,7-8,13,16H2,1-6H3,(H,37,40).

What are the key properties of 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide?

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide has a molecular weight of 589.57 g/mol, XLogP of 8.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(6-methyl-3-pyridinyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide is sourced from PubChem (CID 163609769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).