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

C36H39N3O4S — CID 142792737

IUPAC3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2-methylpropanoic acid
SMILESCOc1ccc(-c2ccc(Cn3c(CC(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIInChI=1S/C36H39N3O4S/c1-23-7-13-28(37-19-23)22-43-29-14-15-31-30(18-29)34(44-36(3,4)5)32(17-24(2)35(40)41)39(31)21-25-8-10-26(11-9-25)27-12-16-33(42-6)38-20-27/h7-16,18-20,24H,17,21-22H2,1-6H3,(H,40,41)
InChIKeyNGWGSPAVLQSQDK-UHFFFAOYSA-N
MW609.79 g/mol
LogP8.20
Rot. Bonds11

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

3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2-methylpropanoic acid (PubChem CID 142792737) has the molecular formula C36H39N3O4S and a molecular weight of 609.79 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-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2-methylpropanoic acid
PubChem CID142792737
Molecular FormulaC36H39N3O4S
Molecular Weight609.79 g/mol
Exact Mass609.27
IUPAC Name3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2-methylpropanoic acid
SMILESCOc1ccc(-c2ccc(Cn3c(CC(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIInChI=1S/C36H39N3O4S/c1-23-7-13-28(37-19-23)22-43-29-14-15-31-30(18-29)34(44-36(3,4)5)32(17-24(2)35(40)41)39(31)21-25-8-10-26(11-9-25)27-12-16-33(42-6)38-20-27/h7-16,18-20,24H,17,21-22H2,1-6H3,(H,40,41)
InChIKeyNGWGSPAVLQSQDK-UHFFFAOYSA-N
XLogP8.20
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.79
LogP ≤ 58.20
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-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2-methylpropanoic acid?
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-methylpropanoic acid (CID 142792737) is 3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2-methylpropanoic 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]indol-2-yl]-2-methylpropanoic acid?
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-methylpropanoic acid is COc1ccc(-c2ccc(Cn3c(CC(C)C(=O)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-methylpropanoic acid?
The InChIKey is NGWGSPAVLQSQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O4S/c1-23-7-13-28(37-19-23)22-43-29-14-15-31-30(18-29)34(44-36(3,4)5)32(17-24(2)35(40)41)39(31)21-25-8-10-26(11-9-25)27-12-16-33(42-6)38-20-27/h7-16,18-20,24H,17,21-22H2,1-6H3,(H,40,41).
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-methylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2-methylpropanoic acid has a molecular weight of 609.79 g/mol, XLogP of 8.20, 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-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2-methylpropanoic acid is sourced from PubChem (CID 142792737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).