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

C42H41N3O5 — CID 56850394

IUPAC3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(C(=O)Cc4ccccc4)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIInChI=1S/C42H41N3O5/c1-5-49-39-20-16-32(25-44-39)31-14-12-30(13-15-31)26-45-36-19-18-34(50-27-33-17-11-28(2)24-43-33)22-35(36)40(37(45)23-42(3,4)41(47)48)38(46)21-29-9-7-6-8-10-29/h6-20,22,24-25H,5,21,23,26-27H2,1-4H3,(H,47,48)
InChIKeyLVKNTVIWVXRKPM-UHFFFAOYSA-N
MW667.81 g/mol
LogP8.51
Rot. Bonds14

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

3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 56850394) has the molecular formula C42H41N3O5 and a molecular weight of 667.81 g/mol. Its IUPAC name is 3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID56850394
Molecular FormulaC42H41N3O5
Molecular Weight667.81 g/mol
Exact Mass667.30
IUPAC Name3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(C(=O)Cc4ccccc4)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIInChI=1S/C42H41N3O5/c1-5-49-39-20-16-32(25-44-39)31-14-12-30(13-15-31)26-45-36-19-18-34(50-27-33-17-11-28(2)24-43-33)22-35(36)40(37(45)23-42(3,4)41(47)48)38(46)21-29-9-7-6-8-10-29/h6-20,22,24-25H,5,21,23,26-27H2,1-4H3,(H,47,48)
InChIKeyLVKNTVIWVXRKPM-UHFFFAOYSA-N
XLogP8.51
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid (CID 56850394) is 3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid is CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(C(=O)Cc4ccccc4)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1.
What is the InChIKey of 3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is LVKNTVIWVXRKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N3O5/c1-5-49-39-20-16-32(25-44-39)31-14-12-30(13-15-31)26-45-36-19-18-34(50-27-33-17-11-28(2)24-43-33)22-35(36)40(37(45)23-42(3,4)41(47)48)38(46)21-29-9-7-6-8-10-29/h6-20,22,24-25H,5,21,23,26-27H2,1-4H3,(H,47,48).
What are the key properties of 3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid?
3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 667.81 g/mol, XLogP of 8.51, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 56850394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).