ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate

C33H39BrN2O3S — CID 67425900

About ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate

ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate (PubChem CID 67425900) has the molecular formula C33H39BrN2O3S and a molecular weight of 623.66 g/mol. Its IUPAC name is ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate
• PubChem CID: 67425900
• Molecular Formula: C33H39BrN2O3S
• Molecular Weight: 623.66 g/mol
• Exact Mass: 622.19
• IUPAC Name: ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate
• SMILES: CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccc(C)cn3)ccc2n1Cc1ccc(Br)cc1
• InChI: InChI=1S/C33H39BrN2O3S/c1-8-38-31(37)33(6,7)18-29-30(40-32(3,4)5)27-17-26(39-21-25-14-9-22(2)19-35-25)15-16-28(27)36(29)20-23-10-12-24(34)13-11-23/h9-17,19H,8,18,20-21H2,1-7H3
• InChIKey: XGDNDJZPJFFGSH-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 53.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate?

The IUPAC name of ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate (CID 67425900) is ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate.

What is the SMILES notation for ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate?

The canonical SMILES for ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)Cc1c(SC(C)(C)C)c2cc(OCc3ccc(C)cn3)ccc2n1Cc1ccc(Br)cc1.

What is the InChIKey of ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate?

The InChIKey is XGDNDJZPJFFGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39BrN2O3S/c1-8-38-31(37)33(6,7)18-29-30(40-32(3,4)5)27-17-26(39-21-25-14-9-22(2)19-35-25)15-16-28(27)36(29)20-23-10-12-24(34)13-11-23/h9-17,19H,8,18,20-21H2,1-7H3.

What are the key properties of ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate?

ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate has a molecular weight of 623.66 g/mol, XLogP of 8.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[1-[(4-bromophenyl)methyl]-3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 67425900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).