N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide

C36H37Cl2N3O5S — CID 159902230

About N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide

N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide (PubChem CID 159902230) has the molecular formula C36H37Cl2N3O5S and a molecular weight of 694.68 g/mol. Its IUPAC name is N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide
• PubChem CID: 159902230
• Molecular Formula: C36H37Cl2N3O5S
• Molecular Weight: 694.68 g/mol
• Exact Mass: 693.18
• IUPAC Name: N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide
• SMILES: Cc1ccccc1Cn1cccc1C(=O)NCCS(=O)(=O)CC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C36H37Cl2N3O5S/c1-23-8-4-5-9-26(23)21-41-15-6-11-32(41)36(43)39-14-17-47(44,45)22-33(42)35-30(29-13-12-27(37)20-31(29)40-35)10-7-16-46-28-18-24(2)34(38)25(3)19-28/h4-6,8-9,11-13,15,18-20,40H,7,10,14,16-17,21-22H2,1-3H3,(H,39,43)
• InChIKey: NWCMPDGDHQQMSD-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.68
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide?

The IUPAC name of N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide (CID 159902230) is N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide.

What is the SMILES notation for N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide?

The canonical SMILES for N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide is Cc1ccccc1Cn1cccc1C(=O)NCCS(=O)(=O)CC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cc(C)c(Cl)c(C)c1.

What is the InChIKey of N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide?

The InChIKey is NWCMPDGDHQQMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2N3O5S/c1-23-8-4-5-9-26(23)21-41-15-6-11-32(41)36(43)39-14-17-47(44,45)22-33(42)35-30(29-13-12-27(37)20-31(29)40-35)10-7-16-46-28-18-24(2)34(38)25(3)19-28/h4-6,8-9,11-13,15,18-20,40H,7,10,14,16-17,21-22H2,1-3H3,(H,39,43).

What are the key properties of N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide?

N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide has a molecular weight of 694.68 g/mol, XLogP of 7.29, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1H-indol-2-yl]-2-oxoethyl]sulfonylethyl]-1-[(2-methylphenyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 159902230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).