3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid

C48H35F3N2O8 — CID 160973352

IUPAC3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n(C(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)cc1.COc1ccc(-c2c(C(=O)O)n(CC(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C24H16F3NO4.C24H19NO4/c1-32-17-11-9-14(10-12-17)20-18-7-2-3-8-19(18)28(21(20)23(30)31)22(29)15-5-4-6-16(13-15)24(25,26)27;1-29-18-13-11-17(12-14-18)22-19-9-5-6-10-20(19)25(23(22)24(27)28)15-21(26)16-7-3-2-4-8-16/h2-13H,1H3,(H,30,31);2-14H,15H2,1H3,(H,27,28)
InChIKeySYNWEXSBZMCNQE-UHFFFAOYSA-N
MW824.81 g/mol
LogP10.62
Rot. Bonds10

About 3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid

3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid (PubChem CID 160973352) has the molecular formula C48H35F3N2O8 and a molecular weight of 824.81 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid
PubChem CID160973352
Molecular FormulaC48H35F3N2O8
Molecular Weight824.81 g/mol
Exact Mass824.23
IUPAC Name3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n(C(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)cc1.COc1ccc(-c2c(C(=O)O)n(CC(=O)c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C24H16F3NO4.C24H19NO4/c1-32-17-11-9-14(10-12-17)20-18-7-2-3-8-19(18)28(21(20)23(30)31)22(29)15-5-4-6-16(13-15)24(25,26)27;1-29-18-13-11-17(12-14-18)22-19-9-5-6-10-20(19)25(23(22)24(27)28)15-21(26)16-7-3-2-4-8-16/h2-13H,1H3,(H,30,31);2-14H,15H2,1H3,(H,27,28)
InChIKeySYNWEXSBZMCNQE-UHFFFAOYSA-N
XLogP10.62
TPSA137.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.81
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[5-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074518
(S)-4'-((5-(1-(4-Methoxyphenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075179
3-{[(2-Methoxy-5-methylphenyl)(methyl)carbamoyl]methyl}-1-methyl-1H-indole-2-carboxylic acid
CID 22333956
3-[[6-[1-[(4-Methoxyphenyl)methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 53345708
1-[(4-methoxyphenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 56950715
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 56950716
1-Cyclohexyl-2-[4-[[2-morpholino-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-5-carboxylic acid
CID 16729593
3-Cyclohexyl-1-methyl-2-[4-[[2-morpholino-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]indole-6-carboxylic acid
CID 16729594
6-methoxy-1-(2-oxo-2-phenylethyl)-1H-indole-2-carboxylic acid
CID 20888253
1-[(4-Methoxyphenyl)methyl]-3-[[(3-methoxyphenyl)methyl-methylamino]methyl]-6-methylindole-2-carboxylic acid
CID 168273962
4'-((5-(4-methoxybenzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074561
4'-((5-(3-fluoro-4-methoxybenzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074948

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid (CID 160973352) is 3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)n(C(=O)c3cccc(C(F)(F)F)c3)c3ccccc23)cc1.COc1ccc(-c2c(C(=O)O)n(CC(=O)c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid?
The InChIKey is SYNWEXSBZMCNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO4.C24H19NO4/c1-32-17-11-9-14(10-12-17)20-18-7-2-3-8-19(18)28(21(20)23(30)31)22(29)15-5-4-6-16(13-15)24(25,26)27;1-29-18-13-11-17(12-14-18)22-19-9-5-6-10-20(19)25(23(22)24(27)28)15-21(26)16-7-3-2-4-8-16/h2-13H,1H3,(H,30,31);2-14H,15H2,1H3,(H,27,28).
What are the key properties of 3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid?
3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid has a molecular weight of 824.81 g/mol, XLogP of 10.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-phenacylindole-2-carboxylic acid;3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)benzoyl]indole-2-carboxylic acid is sourced from PubChem (CID 160973352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).