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

C38H44N3NaO4S — CID 174996331

IUPACsodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride
SMILESCCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1.[H-].[Na+]
InChIInChI=1S/C38H43N3O4S.Na.H/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43;;/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43);;/q;+1;-1
InChIKeyWGCXTKYPKCVNDW-UHFFFAOYSA-N
MW661.84 g/mol
LogP6.09
Rot. Bonds12

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

sodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride (PubChem CID 174996331) has the molecular formula C38H44N3NaO4S and a molecular weight of 661.84 g/mol. Its IUPAC name is sodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride.

Molecular Properties

Compound Namesodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride
PubChem CID174996331
Molecular FormulaC38H44N3NaO4S
Molecular Weight661.84 g/mol
Exact Mass661.30
IUPAC Namesodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride
SMILESCCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1.[H-].[Na+]
InChIInChI=1S/C38H43N3O4S.Na.H/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43;;/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43);;/q;+1;-1
InChIKeyWGCXTKYPKCVNDW-UHFFFAOYSA-N
XLogP6.09
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.84
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride?
The IUPAC name of sodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride (CID 174996331) is sodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride.
What is the SMILES notation for sodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride?
The canonical SMILES for sodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride is CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1.[H-].[Na+].
What is the InChIKey of sodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride?
The InChIKey is WGCXTKYPKCVNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O4S.Na.H/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43;;/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43);;/q;+1;-1.
What are the key properties of sodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride?
sodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride has a molecular weight of 661.84 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid;hydride is sourced from PubChem (CID 174996331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).