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

C36H38ClN3O4S — CID 56849974

IUPAC3-[3-tert-butylsulfanyl-5-[(5-chloro-2-pyridinyl)methoxy]-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(OCc5ccc(Cl)cn5)ccc43)cc2)cn1
InChIInChI=1S/C36H38ClN3O4S/c1-35(2,3)45-33-29-17-28(44-22-27-13-12-26(37)20-38-27)14-15-30(29)40(31(33)18-36(4,5)34(41)42)21-23-7-9-24(10-8-23)25-11-16-32(43-6)39-19-25/h7-17,19-20H,18,21-22H2,1-6H3,(H,41,42)
InChIKeyWWMAHANWTGOETR-UHFFFAOYSA-N
MW644.24 g/mol
LogP8.93
Rot. Bonds11

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

3-[3-tert-butylsulfanyl-5-[(5-chloro-2-pyridinyl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 56849974) has the molecular formula C36H38ClN3O4S and a molecular weight of 644.24 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-5-[(5-chloro-2-pyridinyl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-5-[(5-chloro-2-pyridinyl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID56849974
Molecular FormulaC36H38ClN3O4S
Molecular Weight644.24 g/mol
Exact Mass643.23
IUPAC Name3-[3-tert-butylsulfanyl-5-[(5-chloro-2-pyridinyl)methoxy]-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(OCc5ccc(Cl)cn5)ccc43)cc2)cn1
InChIInChI=1S/C36H38ClN3O4S/c1-35(2,3)45-33-29-17-28(44-22-27-13-12-26(37)20-38-27)14-15-30(29)40(31(33)18-36(4,5)34(41)42)21-23-7-9-24(10-8-23)25-11-16-32(43-6)39-19-25/h7-17,19-20H,18,21-22H2,1-6H3,(H,41,42)
InChIKeyWWMAHANWTGOETR-UHFFFAOYSA-N
XLogP8.93
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.24
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-tert-butylsulfanyl-5-[(5-chloro-2-pyridinyl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]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-5-[(5-chloro-2-pyridinyl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-tert-butylsulfanyl-5-[(5-chloro-2-pyridinyl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 56849974) is 3-[3-tert-butylsulfanyl-5-[(5-chloro-2-pyridinyl)methoxy]-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-[(5-chloro-2-pyridinyl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-tert-butylsulfanyl-5-[(5-chloro-2-pyridinyl)methoxy]-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(OCc5ccc(Cl)cn5)ccc43)cc2)cn1.
What is the InChIKey of 3-[3-tert-butylsulfanyl-5-[(5-chloro-2-pyridinyl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is WWMAHANWTGOETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN3O4S/c1-35(2,3)45-33-29-17-28(44-22-27-13-12-26(37)20-38-27)14-15-30(29)40(31(33)18-36(4,5)34(41)42)21-23-7-9-24(10-8-23)25-11-16-32(43-6)39-19-25/h7-17,19-20H,18,21-22H2,1-6H3,(H,41,42).
What are the key properties of 3-[3-tert-butylsulfanyl-5-[(5-chloro-2-pyridinyl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-tert-butylsulfanyl-5-[(5-chloro-2-pyridinyl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 644.24 g/mol, XLogP of 8.93, 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-5-[(5-chloro-2-pyridinyl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 56849974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).