3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide

C34H38ClN5O2S — CID 144800762

About 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide

3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide (PubChem CID 144800762) has the molecular formula C34H38ClN5O2S and a molecular weight of 616.23 g/mol. Its IUPAC name is 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide.

Molecular Properties

• Compound Name: 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide
• PubChem CID: 144800762
• Molecular Formula: C34H38ClN5O2S
• Molecular Weight: 616.23 g/mol
• Exact Mass: 615.24
• IUPAC Name: 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide
• SMILES: Cc1cc(OCCCc2c(C)n(CCC(=O)NSc3ccncc3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C34H38ClN5O2S/c1-21-19-26(20-22(2)33(21)35)42-18-8-11-28-24(4)40(17-14-31(41)38-43-27-12-15-36-16-13-27)34-29(28)9-7-10-30(34)32-23(3)37-39(6)25(32)5/h7,9-10,12-13,15-16,19-20H,8,11,14,17-18H2,1-6H3,(H,38,41)
• InChIKey: VWYMZCLMQIYVMR-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.23
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide?

The IUPAC name of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide (CID 144800762) is 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide.

What is the SMILES notation for 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide?

The canonical SMILES for 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide is Cc1cc(OCCCc2c(C)n(CCC(=O)NSc3ccncc3)c3c(-c4c(C)nn(C)c4C)cccc23)cc(C)c1Cl.

What is the InChIKey of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide?

The InChIKey is VWYMZCLMQIYVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN5O2S/c1-21-19-26(20-22(2)33(21)35)42-18-8-11-28-24(4)40(17-14-31(41)38-43-27-12-15-36-16-13-27)34-29(28)9-7-10-30(34)32-23(3)37-39(6)25(32)5/h7,9-10,12-13,15-16,19-20H,8,11,14,17-18H2,1-6H3,(H,38,41).

What are the key properties of 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide?

3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide has a molecular weight of 616.23 g/mol, XLogP of 7.86, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]-N-pyridin-4-ylsulfanylpropanamide is sourced from PubChem (CID 144800762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).