amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

C34H36ClN3O3S — CID 153261988

About amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate

amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 153261988) has the molecular formula C34H36ClN3O3S and a molecular weight of 602.20 g/mol. Its IUPAC name is amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 153261988
• Molecular Formula: C34H36ClN3O3S
• Molecular Weight: 602.20 g/mol
• Exact Mass: 601.22
• IUPAC Name: amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate
• SMILES: CC(C)(C)Sc1c(CC(C)(C)C(=O)ON)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
• InChI: InChI=1S/C34H36ClN3O3S/c1-33(2,3)42-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)37-25)16-17-29(27)38(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(39)41-36/h6-18H,19-21,36H2,1-5H3
• InChIKey: VCJFDYUTJNXDLZ-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.20
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?

The IUPAC name of amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate (CID 153261988) is amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?

The canonical SMILES for amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is CC(C)(C)Sc1c(CC(C)(C)C(=O)ON)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.

What is the InChIKey of amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?

The InChIKey is VCJFDYUTJNXDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O3S/c1-33(2,3)42-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)37-25)16-17-29(27)38(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(39)41-36/h6-18H,19-21,36H2,1-5H3.

What are the key properties of amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate?

amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 602.20 g/mol, XLogP of 8.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for amino 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 153261988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).