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

C34H35N3O4 — CID 56849697

IUPAC3-[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)cc4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIInChI=1S/C34H35N3O4/c1-5-40-32-15-11-26(20-36-32)25-9-7-24(8-10-25)21-37-29(18-34(3,4)33(38)39)16-27-17-30(13-14-31(27)37)41-22-28-12-6-23(2)19-35-28/h6-17,19-20H,5,18,21-22H2,1-4H3,(H,38,39)
InChIKeyFTMCPIVKJKWNQD-UHFFFAOYSA-N
MW549.67 g/mol
LogP7.09
Rot. Bonds11

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

3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 56849697) has the molecular formula C34H35N3O4 and a molecular weight of 549.67 g/mol. Its IUPAC name is 3-[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-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID56849697
Molecular FormulaC34H35N3O4
Molecular Weight549.67 g/mol
Exact Mass549.26
IUPAC Name3-[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)cc4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1
InChIInChI=1S/C34H35N3O4/c1-5-40-32-15-11-26(20-36-32)25-9-7-24(8-10-25)21-37-29(18-34(3,4)33(38)39)16-27-17-30(13-14-31(27)37)41-22-28-12-6-23(2)19-35-28/h6-17,19-20H,5,18,21-22H2,1-4H3,(H,38,39)
InChIKeyFTMCPIVKJKWNQD-UHFFFAOYSA-N
XLogP7.09
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]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]indol-2-yl]-2,2-dimethylpropanoic acid (CID 56849697) is 3-[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-[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-[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)cc4cc(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]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is FTMCPIVKJKWNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O4/c1-5-40-32-15-11-26(20-36-32)25-9-7-24(8-10-25)21-37-29(18-34(3,4)33(38)39)16-27-17-30(13-14-31(27)37)41-22-28-12-6-23(2)19-35-28/h6-17,19-20H,5,18,21-22H2,1-4H3,(H,38,39).
What are the key properties of 3-[1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[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 549.67 g/mol, XLogP of 7.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 56849697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).