3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid

C34H28F3NO5 — CID 18438966

IUPAC3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3cccc(CC(C(=O)O)c4ccccc4)c3)c3cc(OC(F)(F)F)ccc23)cc1
InChIInChI=1S/C34H28F3NO5/c1-21-31(32(39)25-11-13-26(42-2)14-12-25)28-16-15-27(43-34(35,36)37)19-30(28)38(21)20-23-8-6-7-22(17-23)18-29(33(40)41)24-9-4-3-5-10-24/h3-17,19,29H,18,20H2,1-2H3,(H,40,41)
InChIKeyKLWIUPSSLQAPIS-UHFFFAOYSA-N
MW587.59 g/mol
LogP7.55
Rot. Bonds10

About 3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid

3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid (PubChem CID 18438966) has the molecular formula C34H28F3NO5 and a molecular weight of 587.59 g/mol. Its IUPAC name is 3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid
PubChem CID18438966
Molecular FormulaC34H28F3NO5
Molecular Weight587.59 g/mol
Exact Mass587.19
IUPAC Name3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid
SMILESCOc1ccc(C(=O)c2c(C)n(Cc3cccc(CC(C(=O)O)c4ccccc4)c3)c3cc(OC(F)(F)F)ccc23)cc1
InChIInChI=1S/C34H28F3NO5/c1-21-31(32(39)25-11-13-26(42-2)14-12-25)28-16-15-27(43-34(35,36)37)19-30(28)38(21)20-23-8-6-7-22(17-23)18-29(33(40)41)24-9-4-3-5-10-24/h3-17,19,29H,18,20H2,1-2H3,(H,40,41)
InChIKeyKLWIUPSSLQAPIS-UHFFFAOYSA-N
XLogP7.55
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.59
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid?
The IUPAC name of 3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid (CID 18438966) is 3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid is COc1ccc(C(=O)c2c(C)n(Cc3cccc(CC(C(=O)O)c4ccccc4)c3)c3cc(OC(F)(F)F)ccc23)cc1.
What is the InChIKey of 3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid?
The InChIKey is KLWIUPSSLQAPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3NO5/c1-21-31(32(39)25-11-13-26(42-2)14-12-25)28-16-15-27(43-34(35,36)37)19-30(28)38(21)20-23-8-6-7-22(17-23)18-29(33(40)41)24-9-4-3-5-10-24/h3-17,19,29H,18,20H2,1-2H3,(H,40,41).
What are the key properties of 3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid?
3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid has a molecular weight of 587.59 g/mol, XLogP of 7.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenyl]-2-phenylpropanoic acid is sourced from PubChem (CID 18438966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).