2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid

C31H24F3NO7S — CID 66706004

IUPAC2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid
SMILESCC(C)Oc1ccc(Oc2ccc3c(c2)c(C(=O)O)c(CC(=O)O)n3-c2ccc(Oc3cc(C(F)(F)F)cs3)cc2)cc1
InChIInChI=1S/C31H24F3NO7S/c1-17(2)40-20-7-9-21(10-8-20)41-23-11-12-25-24(14-23)29(30(38)39)26(15-27(36)37)35(25)19-3-5-22(6-4-19)42-28-13-18(16-43-28)31(32,33)34/h3-14,16-17H,15H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyQOAZMTQVFFFINX-UHFFFAOYSA-N
MW611.59 g/mol
LogP8.41
Rot. Bonds10

About 2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid

2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid (PubChem CID 66706004) has the molecular formula C31H24F3NO7S and a molecular weight of 611.59 g/mol. Its IUPAC name is 2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid
PubChem CID66706004
Molecular FormulaC31H24F3NO7S
Molecular Weight611.59 g/mol
Exact Mass611.12
IUPAC Name2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid
SMILESCC(C)Oc1ccc(Oc2ccc3c(c2)c(C(=O)O)c(CC(=O)O)n3-c2ccc(Oc3cc(C(F)(F)F)cs3)cc2)cc1
InChIInChI=1S/C31H24F3NO7S/c1-17(2)40-20-7-9-21(10-8-20)41-23-11-12-25-24(14-23)29(30(38)39)26(15-27(36)37)35(25)19-3-5-22(6-4-19)42-28-13-18(16-43-28)31(32,33)34/h3-14,16-17H,15H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyQOAZMTQVFFFINX-UHFFFAOYSA-N
XLogP8.41
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.59
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid (CID 66706004) is 2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid is CC(C)Oc1ccc(Oc2ccc3c(c2)c(C(=O)O)c(CC(=O)O)n3-c2ccc(Oc3cc(C(F)(F)F)cs3)cc2)cc1.
What is the InChIKey of 2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid?
The InChIKey is QOAZMTQVFFFINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3NO7S/c1-17(2)40-20-7-9-21(10-8-20)41-23-11-12-25-24(14-23)29(30(38)39)26(15-27(36)37)35(25)19-3-5-22(6-4-19)42-28-13-18(16-43-28)31(32,33)34/h3-14,16-17H,15H2,1-2H3,(H,36,37)(H,38,39).
What are the key properties of 2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid?
2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid has a molecular weight of 611.59 g/mol, XLogP of 8.41, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-5-(4-propan-2-yloxyphenoxy)-1-[4-[4-(trifluoromethyl)thiophen-2-yl]oxyphenyl]indole-3-carboxylic acid is sourced from PubChem (CID 66706004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).