2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid

C17H13ClF3NO4S — CID 18453792

IUPAC2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1csc(OC(F)(F)F)c1
InChIInChI=1S/C17H13ClF3NO4S/c1-8-10(4-15(24)25)11-3-14(23)12(18)5-13(11)22(8)6-9-2-16(27-7-9)26-17(19,20)21/h2-3,5,7,23H,4,6H2,1H3,(H,24,25)
InChIKeyGUIQTSQGIYFYRB-UHFFFAOYSA-N
MW419.81 g/mol
LogP4.94
Rot. Bonds5

About 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid

2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid (PubChem CID 18453792) has the molecular formula C17H13ClF3NO4S and a molecular weight of 419.81 g/mol. Its IUPAC name is 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid
PubChem CID18453792
Molecular FormulaC17H13ClF3NO4S
Molecular Weight419.81 g/mol
Exact Mass419.02
IUPAC Name2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1csc(OC(F)(F)F)c1
InChIInChI=1S/C17H13ClF3NO4S/c1-8-10(4-15(24)25)11-3-14(23)12(18)5-13(11)22(8)6-9-2-16(27-7-9)26-17(19,20)21/h2-3,5,7,23H,4,6H2,1H3,(H,24,25)
InChIKeyGUIQTSQGIYFYRB-UHFFFAOYSA-N
XLogP4.94
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.81
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2-tetrafluoroethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid
CID 18453769
2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453730
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
2-[6-chloro-5-hydroxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
CID 91037019
2-[6-chloro-5-hydroxy-2-methyl-1-[5-(1,1,2,2-tetrafluoroethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
CID 18453768
2-[6-chloro-5-hydroxy-1-[(5-hydroxythiophen-2-yl)methyl]-2-methylindol-3-yl]acetic acid
CID 18453745
2-[6-chloro-5-methoxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
CID 11554156
2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(1,1,2,2,2-pentafluoroethylsulfanyl)thiophen-2-yl]methyl]indol-3-yl]acetic acid
CID 18453787
2-[6-chloro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid
CID 11224105
2-[4-chloro-5-hydroxy-2-methyl-1-[5-(trifluoromethoxy)thiophene-3-carbonyl]indol-3-yl]acetic acid
CID 67244110
2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid
CID 18453878
2-[6-chloro-5-methoxy-2-methyl-1-(thiophen-3-ylmethyl)indol-3-yl]acetic acid;ethane
CID 91166502

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid (CID 18453792) is 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(O)c(Cl)cc2n1Cc1csc(OC(F)(F)F)c1.
What is the InChIKey of 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid?
The InChIKey is GUIQTSQGIYFYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO4S/c1-8-10(4-15(24)25)11-3-14(23)12(18)5-13(11)22(8)6-9-2-16(27-7-9)26-17(19,20)21/h2-3,5,7,23H,4,6H2,1H3,(H,24,25).
What are the key properties of 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid?
2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid has a molecular weight of 419.81 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 18453792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).