3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide

C30H27ClN2O2S2 — CID 144593273

About 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide (PubChem CID 144593273) has the molecular formula C30H27ClN2O2S2 and a molecular weight of 547.15 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide
• PubChem CID: 144593273
• Molecular Formula: C30H27ClN2O2S2
• Molecular Weight: 547.15 g/mol
• Exact Mass: 546.12
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide
• SMILES: Cc1cc(OCCCc2c(C(=O)NSc3ccccc3)[nH]c3c(-c4ccsc4)cccc23)cc(C)c1Cl
• InChI: InChI=1S/C30H27ClN2O2S2/c1-19-16-22(17-20(2)27(19)31)35-14-7-12-26-25-11-6-10-24(21-13-15-36-18-21)28(25)32-29(26)30(34)33-37-23-8-4-3-5-9-23/h3-6,8-11,13,15-18,32H,7,12,14H2,1-2H3,(H,33,34)
• InChIKey: FMDWSJRARBYKHW-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 54.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.15
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide (CID 144593273) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide.

What is the SMILES notation for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide?

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NSc3ccccc3)[nH]c3c(-c4ccsc4)cccc23)cc(C)c1Cl.

What is the InChIKey of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide?

The InChIKey is FMDWSJRARBYKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O2S2/c1-19-16-22(17-20(2)27(19)31)35-14-7-12-26-25-11-6-10-24(21-13-15-36-18-21)28(25)32-29(26)30(34)33-37-23-8-4-3-5-9-23/h3-6,8-11,13,15-18,32H,7,12,14H2,1-2H3,(H,33,34).

What are the key properties of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide?

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide has a molecular weight of 547.15 g/mol, XLogP of 8.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-phenylsulfanyl-7-thiophen-3-yl-1H-indole-2-carboxamide is sourced from PubChem (CID 144593273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).