3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole

C25H30ClN5OS — CID 153381715

About 3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole

3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole (PubChem CID 153381715) has the molecular formula C25H30ClN5OS and a molecular weight of 484.07 g/mol. Its IUPAC name is 3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole.

Molecular Properties

• Compound Name: 3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole
• PubChem CID: 153381715
• Molecular Formula: C25H30ClN5OS
• Molecular Weight: 484.07 g/mol
• Exact Mass: 483.19
• IUPAC Name: 3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole
• SMILES: COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)c1nn[nH]n1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H30ClN5OS/c1-24(2,3)33-22-19-13-18(32-6)11-12-20(19)31(15-16-7-9-17(26)10-8-16)21(22)14-25(4,5)23-27-29-30-28-23/h7-13H,14-15H2,1-6H3,(H,27,28,29,30)
• InChIKey: ZRJXKRFVYRFVED-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.07
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole?

The IUPAC name of 3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole (CID 153381715) is 3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole.

What is the SMILES notation for 3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole?

The canonical SMILES for 3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole is COc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)c1nn[nH]n1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole?

The InChIKey is ZRJXKRFVYRFVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5OS/c1-24(2,3)33-22-19-13-18(32-6)11-12-20(19)31(15-16-7-9-17(26)10-8-16)21(22)14-25(4,5)23-27-29-30-28-23/h7-13H,14-15H2,1-6H3,(H,27,28,29,30).

What are the key properties of 3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole?

3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole has a molecular weight of 484.07 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methoxy-2-[2-methyl-2-(2H-tetrazol-5-yl)propyl]indole is sourced from PubChem (CID 153381715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).