3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid

C38H43N3O4S — CID 56850523

IUPAC3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCOc1cccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)n1
InChIInChI=1S/C38H43N3O4S/c1-8-44-34-11-9-10-31(40-34)27-15-13-26(14-16-27)23-41-32-19-18-29(45-24-28-17-12-25(2)22-39-28)20-30(32)35(46-37(3,4)5)33(41)21-38(6,7)36(42)43/h9-20,22H,8,21,23-24H2,1-7H3,(H,42,43)
InChIKeyWOOSKEULIBABRR-UHFFFAOYSA-N
MW637.85 g/mol
LogP8.98
Rot. Bonds12

About 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 56850523) has the molecular formula C38H43N3O4S and a molecular weight of 637.85 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID56850523
Molecular FormulaC38H43N3O4S
Molecular Weight637.85 g/mol
Exact Mass637.30
IUPAC Name3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCOc1cccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)n1
InChIInChI=1S/C38H43N3O4S/c1-8-44-34-11-9-10-31(40-34)27-15-13-26(14-16-27)23-41-32-19-18-29(45-24-28-17-12-25(2)22-39-28)20-30(32)35(46-37(3,4)5)33(41)21-38(6,7)36(42)43/h9-20,22H,8,21,23-24H2,1-7H3,(H,42,43)
InChIKeyWOOSKEULIBABRR-UHFFFAOYSA-N
XLogP8.98
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.85
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (CID 56850523) is 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is CCOc1cccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)n1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is WOOSKEULIBABRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O4S/c1-8-44-34-11-9-10-31(40-34)27-15-13-26(14-16-27)23-41-32-19-18-29(45-24-28-17-12-25(2)22-39-28)20-30(32)35(46-37(3,4)5)33(41)21-38(6,7)36(42)43/h9-20,22H,8,21,23-24H2,1-7H3,(H,42,43).
What are the key properties of 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 637.85 g/mol, XLogP of 8.98, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-2-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 56850523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).