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

C36H40N4O4S — CID 68512523

IUPAC3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)cnc43)cc2)cn1
InChIInChI=1S/C36H40N4O4S/c1-23-8-14-27(37-18-23)22-44-28-16-29-32(45-35(2,3)4)30(17-36(5,6)34(41)42)40(33(29)39-20-28)21-24-9-11-25(12-10-24)26-13-15-31(43-7)38-19-26/h8-16,18-20H,17,21-22H2,1-7H3,(H,41,42)
InChIKeyGNHYHIKLACINBT-UHFFFAOYSA-N
MW624.81 g/mol
LogP7.98
Rot. Bonds11

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

3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 68512523) has the molecular formula C36H40N4O4S and a molecular weight of 624.81 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid
PubChem CID68512523
Molecular FormulaC36H40N4O4S
Molecular Weight624.81 g/mol
Exact Mass624.28
IUPAC Name3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)cnc43)cc2)cn1
InChIInChI=1S/C36H40N4O4S/c1-23-8-14-27(37-18-23)22-44-28-16-29-32(45-35(2,3)4)30(17-36(5,6)34(41)42)40(33(29)39-20-28)21-24-9-11-25(12-10-24)26-13-15-31(43-7)38-19-26/h8-16,18-20H,17,21-22H2,1-7H3,(H,41,42)
InChIKeyGNHYHIKLACINBT-UHFFFAOYSA-N
XLogP7.98
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid with MolForge

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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]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid (CID 68512523) is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid is COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)cnc43)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]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is GNHYHIKLACINBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4O4S/c1-23-8-14-27(37-18-23)22-44-28-16-29-32(45-35(2,3)4)30(17-36(5,6)34(41)42)40(33(29)39-20-28)21-24-9-11-25(12-10-24)26-13-15-31(43-7)38-19-26/h8-16,18-20H,17,21-22H2,1-7H3,(H,41,42).
What are the key properties of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 624.81 g/mol, XLogP of 7.98, 11 rotatable bonds, 1 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]pyrrolo[2,3-b]pyridin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 68512523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).