3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

C37H37F3N2O4 — CID 18947625

IUPAC3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)CC(=O)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(C(F)(F)F)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
InChIInChI=1S/C37H37F3N2O4/c1-35(2,3)20-32(43)33-28-18-27(46-22-26-15-12-24-8-6-7-9-29(24)41-26)16-17-30(28)42(31(33)19-36(4,5)34(44)45)21-23-10-13-25(14-11-23)37(38,39)40/h6-18H,19-22H2,1-5H3,(H,44,45)
InChIKeyIESNEJMMAJULJR-UHFFFAOYSA-N
MW630.71 g/mol
LogP9.11
Rot. Bonds10

About 3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 18947625) has the molecular formula C37H37F3N2O4 and a molecular weight of 630.71 g/mol. Its IUPAC name is 3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
PubChem CID18947625
Molecular FormulaC37H37F3N2O4
Molecular Weight630.71 g/mol
Exact Mass630.27
IUPAC Name3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(C)CC(=O)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(C(F)(F)F)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
InChIInChI=1S/C37H37F3N2O4/c1-35(2,3)20-32(43)33-28-18-27(46-22-26-15-12-24-8-6-7-9-29(24)41-26)16-17-30(28)42(31(33)19-36(4,5)34(44)45)21-23-10-13-25(14-11-23)37(38,39)40/h6-18H,19-22H2,1-5H3,(H,44,45)
InChIKeyIESNEJMMAJULJR-UHFFFAOYSA-N
XLogP9.11
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid (CID 18947625) is 3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is CC(C)(C)CC(=O)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(C(F)(F)F)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.
What is the InChIKey of 3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
The InChIKey is IESNEJMMAJULJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N2O4/c1-35(2,3)20-32(43)33-28-18-27(46-22-26-15-12-24-8-6-7-9-29(24)41-26)16-17-30(28)42(31(33)19-36(4,5)34(44)45)21-23-10-13-25(14-11-23)37(38,39)40/h6-18H,19-22H2,1-5H3,(H,44,45).
What are the key properties of 3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid?
3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 630.71 g/mol, XLogP of 9.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,3-dimethylbutanoyl)-5-(quinolin-2-ylmethoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 18947625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).