2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid

C32H23F3N2O5 — CID 66657634

IUPAC2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-n3c(CC(=O)O)c(C(=O)O)c4cc(Oc5ccc(C(F)(F)F)cc5)ccc43)ccc21
InChIInChI=1S/C32H23F3N2O5/c1-2-36-25-6-4-3-5-22(25)23-15-19(9-13-26(23)36)37-27-14-12-21(42-20-10-7-18(8-11-20)32(33,34)35)16-24(27)30(31(40)41)28(37)17-29(38)39/h3-16H,2,17H2,1H3,(H,38,39)(H,40,41)
InChIKeyVSDOLCGZHGIRRT-UHFFFAOYSA-N
MW572.54 g/mol
LogP7.89
Rot. Bonds7

About 2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid

2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid (PubChem CID 66657634) has the molecular formula C32H23F3N2O5 and a molecular weight of 572.54 g/mol. Its IUPAC name is 2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
PubChem CID66657634
Molecular FormulaC32H23F3N2O5
Molecular Weight572.54 g/mol
Exact Mass572.16
IUPAC Name2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid
SMILESCCn1c2ccccc2c2cc(-n3c(CC(=O)O)c(C(=O)O)c4cc(Oc5ccc(C(F)(F)F)cc5)ccc43)ccc21
InChIInChI=1S/C32H23F3N2O5/c1-2-36-25-6-4-3-5-22(25)23-15-19(9-13-26(23)36)37-27-14-12-21(42-20-10-7-18(8-11-20)32(33,34)35)16-24(27)30(31(40)41)28(37)17-29(38)39/h3-16H,2,17H2,1H3,(H,38,39)(H,40,41)
InChIKeyVSDOLCGZHGIRRT-UHFFFAOYSA-N
XLogP7.89
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.54
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
The IUPAC name of 2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid (CID 66657634) is 2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid.
What is the SMILES notation for 2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
The canonical SMILES for 2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid is CCn1c2ccccc2c2cc(-n3c(CC(=O)O)c(C(=O)O)c4cc(Oc5ccc(C(F)(F)F)cc5)ccc43)ccc21.
What is the InChIKey of 2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
The InChIKey is VSDOLCGZHGIRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F3N2O5/c1-2-36-25-6-4-3-5-22(25)23-15-19(9-13-26(23)36)37-27-14-12-21(42-20-10-7-18(8-11-20)32(33,34)35)16-24(27)30(31(40)41)28(37)17-29(38)39/h3-16H,2,17H2,1H3,(H,38,39)(H,40,41).
What are the key properties of 2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid?
2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid has a molecular weight of 572.54 g/mol, XLogP of 7.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-1-(9-ethylcarbazol-3-yl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylic acid is sourced from PubChem (CID 66657634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).