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

C35H38ClN3O2 — CID 163998396

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-ethylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide (PubChem CID 163998396) has the molecular formula C35H38ClN3O2 and a molecular weight of 568.16 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-ethylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-ethylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide
• PubChem CID: 163998396
• Molecular Formula: C35H38ClN3O2
• Molecular Weight: 568.16 g/mol
• Exact Mass: 567.27
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-ethylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide
• SMILES: CCc1ccc(NC(=O)C2=C(CCCOc3cc(C)c(Cl)c(C)c3)c3cccc(-c4c(C)nn(C)c4C)c3C2)cc1
• InChI: InChI=1S/C35H38ClN3O2/c1-7-25-13-15-26(16-14-25)37-35(40)32-20-31-28(10-8-11-30(31)33-23(4)38-39(6)24(33)5)29(32)12-9-17-41-27-18-21(2)34(36)22(3)19-27/h8,10-11,13-16,18-19H,7,9,12,17,20H2,1-6H3,(H,37,40)
• InChIKey: DAHPTDWVEPNGSY-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.16
LogP ≤ 5	8.34
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 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-ethylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-ethylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide (CID 163998396) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-ethylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide.

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

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-ethylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide is CCc1ccc(NC(=O)C2=C(CCCOc3cc(C)c(Cl)c(C)c3)c3cccc(-c4c(C)nn(C)c4C)c3C2)cc1.

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

The InChIKey is DAHPTDWVEPNGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClN3O2/c1-7-25-13-15-26(16-14-25)37-35(40)32-20-31-28(10-8-11-30(31)33-23(4)38-39(6)24(33)5)29(32)12-9-17-41-27-18-21(2)34(36)22(3)19-27/h8,10-11,13-16,18-19H,7,9,12,17,20H2,1-6H3,(H,37,40).

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-ethylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide has a molecular weight of 568.16 g/mol, XLogP of 8.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-ethylphenyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide is sourced from PubChem (CID 163998396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).