3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

C33H32FN3O3 — CID 69477717

IUPAC3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCc1ccc(COc2ccc3c(c2)cc(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(F)cn3)cc2)nc1
InChIInChI=1S/C33H32FN3O3/c1-4-22-7-11-27(35-18-22)21-40-29-12-14-31-25(16-29)15-28(17-33(2,3)32(38)39)37(31)20-23-5-8-24(9-6-23)30-13-10-26(34)19-36-30/h5-16,18-19H,4,17,20-21H2,1-3H3,(H,38,39)
InChIKeyZZRYEDVHNUBTFB-UHFFFAOYSA-N
MW537.64 g/mol
LogP7.08
Rot. Bonds10

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

3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 69477717) has the molecular formula C33H32FN3O3 and a molecular weight of 537.64 g/mol. Its IUPAC name is 3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID69477717
Molecular FormulaC33H32FN3O3
Molecular Weight537.64 g/mol
Exact Mass537.24
IUPAC Name3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCc1ccc(COc2ccc3c(c2)cc(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(F)cn3)cc2)nc1
InChIInChI=1S/C33H32FN3O3/c1-4-22-7-11-27(35-18-22)21-40-29-12-14-31-25(16-29)15-28(17-33(2,3)32(38)39)37(31)20-23-5-8-24(9-6-23)30-13-10-26(34)19-36-30/h5-16,18-19H,4,17,20-21H2,1-3H3,(H,38,39)
InChIKeyZZRYEDVHNUBTFB-UHFFFAOYSA-N
XLogP7.08
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 69477717) is 3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is CCc1ccc(COc2ccc3c(c2)cc(CC(C)(C)C(=O)O)n3Cc2ccc(-c3ccc(F)cn3)cc2)nc1.
What is the InChIKey of 3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is ZZRYEDVHNUBTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O3/c1-4-22-7-11-27(35-18-22)21-40-29-12-14-31-25(16-29)15-28(17-33(2,3)32(38)39)37(31)20-23-5-8-24(9-6-23)30-13-10-26(34)19-36-30/h5-16,18-19H,4,17,20-21H2,1-3H3,(H,38,39).
What are the key properties of 3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 537.64 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-ethyl-2-pyridinyl)methoxy]-1-[[4-(5-fluoro-2-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 69477717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).