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

C40H45N3O5 — CID 56850393

IUPAC3-[3-(3,3-dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(C(=O)CC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIInChI=1S/C40H45N3O5/c1-8-47-36-18-14-29(23-42-36)28-12-10-27(11-13-28)24-43-33-17-16-31(48-25-30-15-9-26(2)22-41-30)19-32(33)37(35(44)21-39(3,4)5)34(43)20-40(6,7)38(45)46/h9-19,22-23H,8,20-21,24-25H2,1-7H3,(H,45,46)
InChIKeyVHJXMQOKXJGXPO-UHFFFAOYSA-N
MW647.82 g/mol
LogP8.70
Rot. Bonds13

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

3-[3-(3,3-dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 56850393) has the molecular formula C40H45N3O5 and a molecular weight of 647.82 g/mol. Its IUPAC name is 3-[3-(3,3-dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-(3,3-dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID56850393
Molecular FormulaC40H45N3O5
Molecular Weight647.82 g/mol
Exact Mass647.34
IUPAC Name3-[3-(3,3-dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(C(=O)CC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIInChI=1S/C40H45N3O5/c1-8-47-36-18-14-29(23-42-36)28-12-10-27(11-13-28)24-43-33-17-16-31(48-25-30-15-9-26(2)22-41-30)19-32(33)37(35(44)21-39(3,4)5)34(43)20-40(6,7)38(45)46/h9-19,22-23H,8,20-21,24-25H2,1-7H3,(H,45,46)
InChIKeyVHJXMQOKXJGXPO-UHFFFAOYSA-N
XLogP8.70
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.82
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,3-dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-(3,3-dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (CID 56850393) is 3-[3-(3,3-dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-(3,3-dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-(3,3-dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(C(=O)CC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1.
What is the InChIKey of 3-[3-(3,3-dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is VHJXMQOKXJGXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O5/c1-8-47-36-18-14-29(23-42-36)28-12-10-27(11-13-28)24-43-33-17-16-31(48-25-30-15-9-26(2)22-41-30)19-32(33)37(35(44)21-39(3,4)5)34(43)20-40(6,7)38(45)46/h9-19,22-23H,8,20-21,24-25H2,1-7H3,(H,45,46).
What are the key properties of 3-[3-(3,3-dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-(3,3-dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 647.82 g/mol, XLogP of 8.70, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,3-dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 56850393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).