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

C37H41N3O4S — CID 56849972

IUPAC3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(6-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cccc(C)n5)ccc43)cc2)cn1
InChIInChI=1S/C37H41N3O4S/c1-24-9-8-10-28(39-24)23-44-29-16-17-31-30(19-29)34(45-36(2,3)4)32(20-37(5,6)35(41)42)40(31)22-25-11-13-26(14-12-25)27-15-18-33(43-7)38-21-27/h8-19,21H,20,22-23H2,1-7H3,(H,41,42)
InChIKeyOVQIFNUSFSKOJH-UHFFFAOYSA-N
MW623.82 g/mol
LogP8.59
Rot. Bonds11

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

3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(6-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 56849972) has the molecular formula C37H41N3O4S and a molecular weight of 623.82 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(6-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(6-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID56849972
Molecular FormulaC37H41N3O4S
Molecular Weight623.82 g/mol
Exact Mass623.28
IUPAC Name3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(6-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cccc(C)n5)ccc43)cc2)cn1
InChIInChI=1S/C37H41N3O4S/c1-24-9-8-10-28(39-24)23-44-29-16-17-31-30(19-29)34(45-36(2,3)4)32(20-37(5,6)35(41)42)40(31)22-25-11-13-26(14-12-25)27-15-18-33(43-7)38-21-27/h8-19,21H,20,22-23H2,1-7H3,(H,41,42)
InChIKeyOVQIFNUSFSKOJH-UHFFFAOYSA-N
XLogP8.59
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.82
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(6-methyl-2-pyridinyl)methoxy]indol-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-[(6-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(6-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (CID 56849972) is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(6-methyl-2-pyridinyl)methoxy]indol-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-[(6-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(6-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cccc(C)n5)ccc43)cc2)cn1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(6-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is OVQIFNUSFSKOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O4S/c1-24-9-8-10-28(39-24)23-44-29-16-17-31-30(19-29)34(45-36(2,3)4)32(20-37(5,6)35(41)42)40(31)22-25-11-13-26(14-12-25)27-15-18-33(43-7)38-21-27/h8-19,21H,20,22-23H2,1-7H3,(H,41,42).
What are the key properties of 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(6-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(6-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 623.82 g/mol, XLogP of 8.59, 11 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-methoxy-3-pyridinyl)phenyl]methyl]-5-[(6-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 56849972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).