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

C30H27ClN2O3S — CID 144593321

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide (PubChem CID 144593321) has the molecular formula C30H27ClN2O3S and a molecular weight of 531.08 g/mol. Its IUPAC name is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide
• PubChem CID: 144593321
• Molecular Formula: C30H27ClN2O3S
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.14
• IUPAC Name: 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide
• SMILES: Cc1cc(OCCCc2c(C(=O)NS(=O)c3cccc4ccccc34)[nH]c3ccccc23)cc(C)c1Cl
• InChI: InChI=1S/C30H27ClN2O3S/c1-19-17-22(18-20(2)28(19)31)36-16-8-13-25-24-12-5-6-14-26(24)32-29(25)30(34)33-37(35)27-15-7-10-21-9-3-4-11-23(21)27/h3-7,9-12,14-15,17-18,32H,8,13,16H2,1-2H3,(H,33,34)
• InChIKey: TUCOFKLMQRDSIG-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 71.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.08
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide?

The IUPAC name of 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide (CID 144593321) is 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide.

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

The canonical SMILES for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide is Cc1cc(OCCCc2c(C(=O)NS(=O)c3cccc4ccccc34)[nH]c3ccccc23)cc(C)c1Cl.

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

The InChIKey is TUCOFKLMQRDSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O3S/c1-19-17-22(18-20(2)28(19)31)36-16-8-13-25-24-12-5-6-14-26(24)32-29(25)30(34)33-37(35)27-15-7-10-21-9-3-4-11-23(21)27/h3-7,9-12,14-15,17-18,32H,8,13,16H2,1-2H3,(H,33,34).

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

3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide has a molecular weight of 531.08 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-naphthalen-1-ylsulfinyl-1H-indole-2-carboxamide is sourced from PubChem (CID 144593321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).