3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid

C26H17F3N2O4 — CID 139526006

IUPAC3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C(c3ccc(C(F)(F)F)cc3)c3c[nH]c4cc(C(=O)O)ccc34)c[nH]c2c1
InChIInChI=1S/C26H17F3N2O4/c27-26(28,29)16-5-1-13(2-6-16)23(19-11-30-21-9-14(24(32)33)3-7-17(19)21)20-12-31-22-10-15(25(34)35)4-8-18(20)22/h1-12,23,30-31H,(H,32,33)(H,34,35)
InChIKeyJCVFBBZMKKTFHT-UHFFFAOYSA-N
MW478.43 g/mol
LogP6.24
Rot. Bonds5

About 3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid

3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid (PubChem CID 139526006) has the molecular formula C26H17F3N2O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is 3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid
PubChem CID139526006
Molecular FormulaC26H17F3N2O4
Molecular Weight478.43 g/mol
Exact Mass478.11
IUPAC Name3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid
SMILESO=C(O)c1ccc2c(C(c3ccc(C(F)(F)F)cc3)c3c[nH]c4cc(C(=O)O)ccc34)c[nH]c2c1
InChIInChI=1S/C26H17F3N2O4/c27-26(28,29)16-5-1-13(2-6-16)23(19-11-30-21-9-14(24(32)33)3-7-17(19)21)20-12-31-22-10-15(25(34)35)4-8-18(20)22/h1-12,23,30-31H,(H,32,33)(H,34,35)
InChIKeyJCVFBBZMKKTFHT-UHFFFAOYSA-N
XLogP6.24
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid (CID 139526006) is 3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid is O=C(O)c1ccc2c(C(c3ccc(C(F)(F)F)cc3)c3c[nH]c4cc(C(=O)O)ccc34)c[nH]c2c1.
What is the InChIKey of 3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid?
The InChIKey is JCVFBBZMKKTFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N2O4/c27-26(28,29)16-5-1-13(2-6-16)23(19-11-30-21-9-14(24(32)33)3-7-17(19)21)20-12-31-22-10-15(25(34)35)4-8-18(20)22/h1-12,23,30-31H,(H,32,33)(H,34,35).
What are the key properties of 3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid?
3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid has a molecular weight of 478.43 g/mol, XLogP of 6.24, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-carboxy-1H-indol-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 139526006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).