2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid

C27H22F3NO6 — CID 66657650

IUPAC2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(CC(=O)O)c(C(=O)O)c3cc(Oc4cccc(C(F)(F)F)c4)ccc32)cc1
InChIInChI=1S/C27H22F3NO6/c1-15(2)36-18-8-6-17(7-9-18)31-22-11-10-20(37-19-5-3-4-16(12-19)27(28,29)30)13-21(22)25(26(34)35)23(31)14-24(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)(H,34,35)
InChIKeySFYBYRVNSQDLAZ-UHFFFAOYSA-N
MW513.47 g/mol
LogP6.55
Rot. Bonds8

About 2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid

2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid (PubChem CID 66657650) has the molecular formula C27H22F3NO6 and a molecular weight of 513.47 g/mol. Its IUPAC name is 2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
PubChem CID66657650
Molecular FormulaC27H22F3NO6
Molecular Weight513.47 g/mol
Exact Mass513.14
IUPAC Name2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
SMILESCC(C)Oc1ccc(-n2c(CC(=O)O)c(C(=O)O)c3cc(Oc4cccc(C(F)(F)F)c4)ccc32)cc1
InChIInChI=1S/C27H22F3NO6/c1-15(2)36-18-8-6-17(7-9-18)31-22-11-10-20(37-19-5-3-4-16(12-19)27(28,29)30)13-21(22)25(26(34)35)23(31)14-24(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)(H,34,35)
InChIKeySFYBYRVNSQDLAZ-UHFFFAOYSA-N
XLogP6.55
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid
CID 66706004
2-(carboxymethyl)-1-[4-[(4-methylphenyl)methoxy]phenyl]-5-(4-propan-2-yloxyphenoxy)indole-3-carboxylic acid
CID 58076200
2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid
CID 66657671
2-[4-[2-(carboxymethyl)-3-ethoxycarbonyl-5-[4-(trifluoromethyl)phenoxy]indol-1-yl]phenyl]acetic acid
CID 66657621
3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carboxylic acid
CID 69242739
2-[5-[(3-cyano-6-methyl-2-pyridinyl)oxy]-3-ethoxycarbonyl-1-(4-propan-2-yloxyphenyl)indol-2-yl]acetic acid
CID 66657683
3-[[3-chloro-1-(4-propan-2-yloxyphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-2-carbonyl]amino]-2-methylpropanoic acid
CID 68964379
ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
CID 66657600
ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-morpholin-4-ylphenyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
CID 66657519
ethyl 1-[4-(dimethylamino)phenyl]-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
CID 66657576
3-(2,2-dimethylpropanoylamino)-1-(4-propan-2-yloxyphenyl)-5-[4-propan-2-yloxy-3-(trifluoromethoxy)phenoxy]indole-2-carboxylic acid
CID 69242701
2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
CID 154354047

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid (CID 66657650) is 2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid is CC(C)Oc1ccc(-n2c(CC(=O)O)c(C(=O)O)c3cc(Oc4cccc(C(F)(F)F)c4)ccc32)cc1.
What is the InChIKey of 2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
The InChIKey is SFYBYRVNSQDLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO6/c1-15(2)36-18-8-6-17(7-9-18)31-22-11-10-20(37-19-5-3-4-16(12-19)27(28,29)30)13-21(22)25(26(34)35)23(31)14-24(32)33/h3-13,15H,14H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid has a molecular weight of 513.47 g/mol, XLogP of 6.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-1-(4-propan-2-yloxyphenyl)-5-[3-(trifluoromethyl)phenoxy]indole-3-carboxylic acid is sourced from PubChem (CID 66657650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).