3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid

C28H16F6N2O3 — CID 142696005

IUPAC3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)C(=Cc3cc(-c4cccc(C(F)(F)F)c4)c[nH]3)c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C28H16F6N2O3/c29-27(30,31)18-5-1-3-15(9-18)17-10-20(35-14-17)13-23-22-8-7-19(28(32,33)34)12-24(22)36(25(23)37)21-6-2-4-16(11-21)26(38)39/h1-14,35H,(H,38,39)
InChIKeyUPPJISSMYBGBSG-UHFFFAOYSA-N
MW542.44 g/mol
LogP7.64
Rot. Bonds4

About 3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid

3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid (PubChem CID 142696005) has the molecular formula C28H16F6N2O3 and a molecular weight of 542.44 g/mol. Its IUPAC name is 3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid
PubChem CID142696005
Molecular FormulaC28H16F6N2O3
Molecular Weight542.44 g/mol
Exact Mass542.11
IUPAC Name3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)C(=Cc3cc(-c4cccc(C(F)(F)F)c4)c[nH]3)c3ccc(C(F)(F)F)cc32)c1
InChIInChI=1S/C28H16F6N2O3/c29-27(30,31)18-5-1-3-15(9-18)17-10-20(35-14-17)13-23-22-8-7-19(28(32,33)34)12-24(22)36(25(23)37)21-6-2-4-16(11-21)26(38)39/h1-14,35H,(H,38,39)
InChIKeyUPPJISSMYBGBSG-UHFFFAOYSA-N
XLogP7.64
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Carmoxirole
CID 57364
1H-indole-6-carboxylic acid
CID 595230
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
3-Substituted indolin-2-one 11b
CID 5329139
3-Substituted indolin-2-one 11e
CID 5329142
(3Z)-2-oxo-3-(1H-pyrrol-2-ylmethylidene)-2,3-dihydro-1H-indole-5-carboxylic acid
CID 23644715
3-(5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)benzoic acid
CID 23647595
4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
US9682968, Example-25a (+)
CID 90466447
2-{3-[4-(1H-pyrrol-2-yl)phenyl]propanamido}benzoic acid
CID 24741306
2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid
CID 164946663
(S)-4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)ethyl)benzoic acid
CID 46890659

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid?
The IUPAC name of 3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid (CID 142696005) is 3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)C(=Cc3cc(-c4cccc(C(F)(F)F)c4)c[nH]3)c3ccc(C(F)(F)F)cc32)c1.
What is the InChIKey of 3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid?
The InChIKey is UPPJISSMYBGBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F6N2O3/c29-27(30,31)18-5-1-3-15(9-18)17-10-20(35-14-17)13-23-22-8-7-19(28(32,33)34)12-24(22)36(25(23)37)21-6-2-4-16(11-21)26(38)39/h1-14,35H,(H,38,39).
What are the key properties of 3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid?
3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid has a molecular weight of 542.44 g/mol, XLogP of 7.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-6-(trifluoromethyl)-3-[[4-[3-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]methylidene]indol-1-yl]benzoic acid is sourced from PubChem (CID 142696005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).