2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid

C24H14Cl2F3NO6 — CID 69468111

IUPAC2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)Cc1[nH]c2ccc(Oc3ccc(Cl)c(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)c2c1C(=O)O
InChIInChI=1S/C24H14Cl2F3NO6/c25-14-6-5-13(9-15(14)26)35-18-8-7-16-21(22(23(33)34)17(30-16)10-19(31)32)20(18)11-1-3-12(4-2-11)36-24(27,28)29/h1-9,30H,10H2,(H,31,32)(H,33,34)
InChIKeySNPHMXWRYZPMBM-UHFFFAOYSA-N
MW540.28 g/mol
LogP7.16
Rot. Bonds7

About 2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid

2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid (PubChem CID 69468111) has the molecular formula C24H14Cl2F3NO6 and a molecular weight of 540.28 g/mol. Its IUPAC name is 2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid
PubChem CID69468111
Molecular FormulaC24H14Cl2F3NO6
Molecular Weight540.28 g/mol
Exact Mass539.02
IUPAC Name2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid
SMILESO=C(O)Cc1[nH]c2ccc(Oc3ccc(Cl)c(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)c2c1C(=O)O
InChIInChI=1S/C24H14Cl2F3NO6/c25-14-6-5-13(9-15(14)26)35-18-8-7-16-21(22(23(33)34)17(30-16)10-19(31)32)20(18)11-1-3-12(4-2-11)36-24(27,28)29/h1-9,30H,10H2,(H,31,32)(H,33,34)
InChIKeySNPHMXWRYZPMBM-UHFFFAOYSA-N
XLogP7.16
TPSA108.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.28
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid with MolForge

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Related Compounds

ethyl 5-(3,5-dichlorophenoxy)-2-(2-ethoxy-2-oxoethyl)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylate
CID 69473465
2-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173
1-bromo-3-[2-chloro-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134616227
2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridin-4-yl]acetic acid
CID 133091656
3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852849
4-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenoxy]-1H-triazole-5-carboxylic acid
CID 155415463
2-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]acetic acid
CID 170998746
2-[5-(trifluoromethoxy)-1H-indol-2-yl]acetic acid
CID 68638607
2-[2-(2,3-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 3967064
2-[4-fluoro-5-[4-(trifluoromethoxy)phenyl]-1H-indol-3-yl]acetic acid
CID 118827528
2-(carboxymethyl)-5-(3,5-dichlorophenoxy)-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylic acid
CID 66657671
5-chloro-4-[4-chloro-3-(trifluoromethoxy)phenoxy]-2-fluoro-3-(4-methylphenyl)benzoic acid
CID 87097272

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid (CID 69468111) is 2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid is O=C(O)Cc1[nH]c2ccc(Oc3ccc(Cl)c(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)c2c1C(=O)O.
What is the InChIKey of 2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid?
The InChIKey is SNPHMXWRYZPMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2F3NO6/c25-14-6-5-13(9-15(14)26)35-18-8-7-16-21(22(23(33)34)17(30-16)10-19(31)32)20(18)11-1-3-12(4-2-11)36-24(27,28)29/h1-9,30H,10H2,(H,31,32)(H,33,34).
What are the key properties of 2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid?
2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid has a molecular weight of 540.28 g/mol, XLogP of 7.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-5-(3,4-dichlorophenoxy)-4-[4-(trifluoromethoxy)phenyl]-1H-indole-3-carboxylic acid is sourced from PubChem (CID 69468111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).