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

C33H34Cl2N4O2 — CID 147040897

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide (PubChem CID 147040897) has the molecular formula C33H34Cl2N4O2 and a molecular weight of 589.57 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide
• PubChem CID: 147040897
• Molecular Formula: C33H34Cl2N4O2
• Molecular Weight: 589.57 g/mol
• Exact Mass: 588.21
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide
• SMILES: Cc1cc(OCCCC2=C(C(=O)NCc3ccnc(Cl)c3)Cc3c2cccc3-c2c(C)nn(C)c2C)cc(C)c1Cl
• InChI: InChI=1S/C33H34Cl2N4O2/c1-19-14-24(15-20(2)32(19)35)41-13-7-10-26-25-8-6-9-27(31-21(3)38-39(5)22(31)4)28(25)17-29(26)33(40)37-18-23-11-12-36-30(34)16-23/h6,8-9,11-12,14-16H,7,10,13,17-18H2,1-5H3,(H,37,40)
• InChIKey: AZKVRIKAMCUBEB-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.57
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide (CID 147040897) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-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-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide is Cc1cc(OCCCC2=C(C(=O)NCc3ccnc(Cl)c3)Cc3c2cccc3-c2c(C)nn(C)c2C)cc(C)c1Cl.

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

The InChIKey is AZKVRIKAMCUBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N4O2/c1-19-14-24(15-20(2)32(19)35)41-13-7-10-26-25-8-6-9-27(31-21(3)38-39(5)22(31)4)28(25)17-29(26)33(40)37-18-23-11-12-36-30(34)16-23/h6,8-9,11-12,14-16H,7,10,13,17-18H2,1-5H3,(H,37,40).

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide has a molecular weight of 589.57 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[(2-chloro-4-pyridinyl)methyl]-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indene-2-carboxamide is sourced from PubChem (CID 147040897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).