3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide

C24H30ClN3O5S — CID 123256933

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide (PubChem CID 123256933) has the molecular formula C24H30ClN3O5S and a molecular weight of 508.04 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide
• PubChem CID: 123256933
• Molecular Formula: C24H30ClN3O5S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.16
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide
• SMILES: Cc1cc(OCCCc2c(C(=O)NCCC(O)NS(C)(=O)=O)[nH]c3ccccc23)cc(C)c1Cl
• InChI: InChI=1S/C24H30ClN3O5S/c1-15-13-17(14-16(2)22(15)25)33-12-6-8-19-18-7-4-5-9-20(18)27-23(19)24(30)26-11-10-21(29)28-34(3,31)32/h4-5,7,9,13-14,21,27-29H,6,8,10-12H2,1-3H3,(H,26,30)
• InChIKey: JGQACNKHZNOTPC-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 120.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide (CID 123256933) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NCCC(O)NS(C)(=O)=O)[nH]c3ccccc23)cc(C)c1Cl.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide?

The InChIKey is JGQACNKHZNOTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O5S/c1-15-13-17(14-16(2)22(15)25)33-12-6-8-19-18-7-4-5-9-20(18)27-23(19)24(30)26-11-10-21(29)28-34(3,31)32/h4-5,7,9,13-14,21,27-29H,6,8,10-12H2,1-3H3,(H,26,30).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide has a molecular weight of 508.04 g/mol, XLogP of 3.44, 11 rotatable bonds, 4 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-[3-hydroxy-3-(methanesulfonamido)propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 123256933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).