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

C37H41N3O3S — CID 56850524

IUPAC3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(C)cn3)cc2)nc1
InChIInChI=1S/C37H41N3O3S/c1-24-8-14-28(38-20-24)23-43-29-15-17-32-30(18-29)34(44-36(3,4)5)33(19-37(6,7)35(41)42)40(32)22-26-10-12-27(13-11-26)31-16-9-25(2)21-39-31/h8-18,20-21H,19,22-23H2,1-7H3,(H,41,42)
InChIKeyIRQIBOAVBGKTBW-UHFFFAOYSA-N
MW607.82 g/mol
LogP8.89
Rot. Bonds10

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

3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 56850524) has the molecular formula C37H41N3O3S and a molecular weight of 607.82 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID56850524
Molecular FormulaC37H41N3O3S
Molecular Weight607.82 g/mol
Exact Mass607.29
IUPAC Name3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(C)cn3)cc2)nc1
InChIInChI=1S/C37H41N3O3S/c1-24-8-14-28(38-20-24)23-43-29-15-17-32-30(18-29)34(44-36(3,4)5)33(19-37(6,7)35(41)42)40(32)22-26-10-12-27(13-11-26)31-16-9-25(2)21-39-31/h8-18,20-21H,19,22-23H2,1-7H3,(H,41,42)
InChIKeyIRQIBOAVBGKTBW-UHFFFAOYSA-N
XLogP8.89
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 56850524) is 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is Cc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(C)cn3)cc2)nc1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is IRQIBOAVBGKTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O3S/c1-24-8-14-28(38-20-24)23-43-29-15-17-32-30(18-29)34(44-36(3,4)5)33(19-37(6,7)35(41)42)40(32)22-26-10-12-27(13-11-26)31-16-9-25(2)21-39-31/h8-18,20-21H,19,22-23H2,1-7H3,(H,41,42).
What are the key properties of 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 607.82 g/mol, XLogP of 8.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butylsulfanyl-5-[(5-methyl-2-pyridinyl)methoxy]-1-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 56850524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).