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

C34H35Cl2N3O2 — CID 163495843

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

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(3-methylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide (PubChem CID 163495843) has the molecular formula C34H35Cl2N3O2 and a molecular weight of 588.58 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(3-methylphenyl)-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-(3-methylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide
• PubChem CID: 163495843
• Molecular Formula: C34H35Cl2N3O2
• Molecular Weight: 588.58 g/mol
• Exact Mass: 587.21
• IUPAC Name: 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(3-methylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide
• SMILES: Cc1cccc(NC(=O)C2=C(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3C2)c1
• InChI: InChI=1S/C34H35Cl2N3O2/c1-19-9-7-10-24(15-19)37-34(40)29-18-28-27(12-13-30(35)32(28)31-22(4)38-39(6)23(31)5)26(29)11-8-14-41-25-16-20(2)33(36)21(3)17-25/h7,9-10,12-13,15-17H,8,11,14,18H2,1-6H3,(H,37,40)
• InChIKey: BTLJVIZVGGDZKB-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.58
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(3-methylphenyl)-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-(3-methylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide (CID 163495843) is 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(3-methylphenyl)-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-(3-methylphenyl)-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-(3-methylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide is Cc1cccc(NC(=O)C2=C(CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)nn(C)c4C)c3C2)c1.

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

The InChIKey is BTLJVIZVGGDZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N3O2/c1-19-9-7-10-24(15-19)37-34(40)29-18-28-27(12-13-30(35)32(28)31-22(4)38-39(6)23(31)5)26(29)11-8-14-41-25-16-20(2)33(36)21(3)17-25/h7,9-10,12-13,15-17H,8,11,14,18H2,1-6H3,(H,37,40).

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

6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(3-methylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide has a molecular weight of 588.58 g/mol, XLogP of 8.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(3-methylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide is sourced from PubChem (CID 163495843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).