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

C37H41N3O4S — CID 59237565

IUPAC3-[3-tert-butylsulfanyl-1-[[4-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(CO)cn3)cc2)nc1
InChIInChI=1S/C37H41N3O4S/c1-24-7-13-28(38-19-24)23-44-29-14-16-32-30(17-29)34(45-36(2,3)4)33(18-37(5,6)35(42)43)40(32)21-25-8-11-27(12-9-25)31-15-10-26(22-41)20-39-31/h7-17,19-20,41H,18,21-23H2,1-6H3,(H,42,43)
InChIKeySTUYYHHKIZEFPE-UHFFFAOYSA-N
MW623.82 g/mol
LogP8.07
Rot. Bonds11

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

3-[3-tert-butylsulfanyl-1-[[4-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 59237565) has the molecular formula C37H41N3O4S and a molecular weight of 623.82 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[[4-[5-(hydroxymethyl)-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-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID59237565
Molecular FormulaC37H41N3O4S
Molecular Weight623.82 g/mol
Exact Mass623.28
IUPAC Name3-[3-tert-butylsulfanyl-1-[[4-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCc1ccc(COc2ccc3c(c2)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(CO)cn3)cc2)nc1
InChIInChI=1S/C37H41N3O4S/c1-24-7-13-28(38-19-24)23-44-29-14-16-32-30(17-29)34(45-36(2,3)4)33(18-37(5,6)35(42)43)40(32)21-25-8-11-27(12-9-25)31-15-10-26(22-41)20-39-31/h7-17,19-20,41H,18,21-23H2,1-6H3,(H,42,43)
InChIKeySTUYYHHKIZEFPE-UHFFFAOYSA-N
XLogP8.07
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.82
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[[4-[5-(hydroxymethyl)-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-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (CID 59237565) is 3-[3-tert-butylsulfanyl-1-[[4-[5-(hydroxymethyl)-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-[5-(hydroxymethyl)-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-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]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(CO)cn3)cc2)nc1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-1-[[4-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is STUYYHHKIZEFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N3O4S/c1-24-7-13-28(38-19-24)23-44-29-14-16-32-30(17-29)34(45-36(2,3)4)33(18-37(5,6)35(42)43)40(32)21-25-8-11-27(12-9-25)31-15-10-26(22-41)20-39-31/h7-17,19-20,41H,18,21-23H2,1-6H3,(H,42,43).
What are the key properties of 3-[3-tert-butylsulfanyl-1-[[4-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-1-[[4-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 623.82 g/mol, XLogP of 8.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butylsulfanyl-1-[[4-[5-(hydroxymethyl)-2-pyridinyl]phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 59237565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).