3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide

C37H40N4O4S — CID 123912820

About 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide

3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide (PubChem CID 123912820) has the molecular formula C37H40N4O4S and a molecular weight of 636.82 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide
• PubChem CID: 123912820
• Molecular Formula: C37H40N4O4S
• Molecular Weight: 636.82 g/mol
• Exact Mass: 636.28
• IUPAC Name: 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide
• SMILES: COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)N=O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
• InChI: InChI=1S/C37H40N4O4S/c1-24-8-14-28(38-20-24)23-45-29-15-16-31-30(18-29)34(46-36(2,3)4)32(19-37(5,6)35(42)40-43)41(31)22-25-9-11-26(12-10-25)27-13-17-33(44-7)39-21-27/h8-18,20-21H,19,22-23H2,1-7H3
• InChIKey: YZEPLXOKCHLZOR-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 95.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.82
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide?

The IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide (CID 123912820) is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide.

What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide?

The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide is COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)N=O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1.

What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide?

The InChIKey is YZEPLXOKCHLZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O4S/c1-24-8-14-28(38-20-24)23-45-29-15-16-31-30(18-29)34(46-36(2,3)4)32(19-37(5,6)35(42)40-43)41(31)22-25-9-11-26(12-10-25)27-13-17-33(44-7)39-21-27/h8-18,20-21H,19,22-23H2,1-7H3.

What are the key properties of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide?

3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide has a molecular weight of 636.82 g/mol, XLogP of 8.79, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethyl-N-oxopropanamide is sourced from PubChem (CID 123912820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).