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

C39H41N3O4S — CID 56849842

IUPAC3-[3-tert-butylsulfanyl-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc6ccccc6[nH]5)ccc43)cc2)cn1
InChIInChI=1S/C39H41N3O4S/c1-38(2,3)47-36-31-20-30(46-24-29-19-27-9-7-8-10-32(27)41-29)16-17-33(31)42(34(36)21-39(4,5)37(43)44)23-25-11-13-26(14-12-25)28-15-18-35(45-6)40-22-28/h7-20,22,41H,21,23-24H2,1-6H3,(H,43,44)
InChIKeyRNNNYOOHLXYBRY-UHFFFAOYSA-N
MW647.84 g/mol
LogP9.36
Rot. Bonds11

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

3-[3-tert-butylsulfanyl-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 56849842) has the molecular formula C39H41N3O4S and a molecular weight of 647.84 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID56849842
Molecular FormulaC39H41N3O4S
Molecular Weight647.84 g/mol
Exact Mass647.28
IUPAC Name3-[3-tert-butylsulfanyl-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc6ccccc6[nH]5)ccc43)cc2)cn1
InChIInChI=1S/C39H41N3O4S/c1-38(2,3)47-36-31-20-30(46-24-29-19-27-9-7-8-10-32(27)41-29)16-17-33(31)42(34(36)21-39(4,5)37(43)44)23-25-11-13-26(14-12-25)28-15-18-35(45-6)40-22-28/h7-20,22,41H,21,23-24H2,1-6H3,(H,43,44)
InChIKeyRNNNYOOHLXYBRY-UHFFFAOYSA-N
XLogP9.36
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 59.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[3-tert-butylsulfanyl-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]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-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 56849842) is 3-[3-tert-butylsulfanyl-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5cc6ccccc6[nH]5)ccc43)cc2)cn1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is RNNNYOOHLXYBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3O4S/c1-38(2,3)47-36-31-20-30(46-24-29-19-27-9-7-8-10-32(27)41-29)16-17-33(31)42(34(36)21-39(4,5)37(43)44)23-25-11-13-26(14-12-25)28-15-18-35(45-6)40-22-28/h7-20,22,41H,21,23-24H2,1-6H3,(H,43,44).
What are the key properties of 3-[3-tert-butylsulfanyl-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 647.84 g/mol, XLogP of 9.36, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butylsulfanyl-5-(1H-indol-2-ylmethoxy)-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 56849842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).