3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide

C34H37ClN4O3S — CID 144593342

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide (PubChem CID 144593342) has the molecular formula C34H37ClN4O3S and a molecular weight of 617.22 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide
• PubChem CID: 144593342
• Molecular Formula: C34H37ClN4O3S
• Molecular Weight: 617.22 g/mol
• Exact Mass: 616.23
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide
• SMILES: COCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)NSc3ccccc3)n(C)c12
• InChI: InChI=1S/C34H37ClN4O3S/c1-21-18-24(19-22(2)31(21)35)42-17-11-16-27-26-14-10-15-28(30-23(3)39(5)36-29(30)20-41-6)32(26)38(4)33(27)34(40)37-43-25-12-8-7-9-13-25/h7-10,12-15,18-19H,11,16-17,20H2,1-6H3,(H,37,40)
• InChIKey: LTGCIQZZHBXMOS-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 70.31 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	617.22
LogP ≤ 5	7.75
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-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide (CID 144593342) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide is COCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cc(C)c(Cl)c(C)c3)c(C(=O)NSc3ccccc3)n(C)c12.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide?

The InChIKey is LTGCIQZZHBXMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN4O3S/c1-21-18-24(19-22(2)31(21)35)42-17-11-16-27-26-14-10-15-28(30-23(3)39(5)36-29(30)20-41-6)32(26)38(4)33(27)34(40)37-43-25-12-8-7-9-13-25/h7-10,12-15,18-19H,11,16-17,20H2,1-6H3,(H,37,40).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide has a molecular weight of 617.22 g/mol, XLogP of 7.75, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[3-(methoxymethyl)-1,5-dimethylpyrazol-4-yl]-1-methyl-N-phenylsulfanylindole-2-carboxamide is sourced from PubChem (CID 144593342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).