3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride

C26H16ClF3N2O4 — CID 159278725

IUPAC3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride
SMILESO=C(O)c1ccc2c(c1)[NH+]=CC2=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c2cc(C(=O)O)ccc12.[Cl-]
InChIInChI=1S/C26H15F3N2O4.ClH/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;/h1-12,30H,(H,32,33)(H,34,35);1H
InChIKeyOIQAOQGAOLAAFA-UHFFFAOYSA-N
MW512.87 g/mol
LogP1.34
Rot. Bonds4

About 3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride

3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride (PubChem CID 159278725) has the molecular formula C26H16ClF3N2O4 and a molecular weight of 512.87 g/mol. Its IUPAC name is 3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride.

Molecular Properties

Compound Name3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride
PubChem CID159278725
Molecular FormulaC26H16ClF3N2O4
Molecular Weight512.87 g/mol
Exact Mass512.08
IUPAC Name3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride
SMILESO=C(O)c1ccc2c(c1)[NH+]=CC2=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c2cc(C(=O)O)ccc12.[Cl-]
InChIInChI=1S/C26H15F3N2O4.ClH/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;/h1-12,30H,(H,32,33)(H,34,35);1H
InChIKeyOIQAOQGAOLAAFA-UHFFFAOYSA-N
XLogP1.34
TPSA104.36 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.87
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Indole-3-Carboxylic Acid
CID 69867
Carmoxirole
CID 57364
1H-indole-6-carboxylic acid
CID 595230
2-phenyl-1H-indole-6-carboxylic acid
CID 826252
Methyl indole-6-carboxylate
CID 639844
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-(5-{[(3Z)-5-(carbamoylamino)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)benzoic acid
CID 23647595
5-Carboxytryptamine
CID 19605739
4-(1-(1-(4-(trifluoromethyl)benzyl)-1H-indole-7-carboxamido)cyclopropyl)benzoic acid
CID 25003075
US9682968, Example-25a (+)
CID 90466447
ERalpha degrader-2
CID 135230895
3-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]benzoic acid
CID 135230966

Frequently Asked Questions

What is the IUPAC name of 3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride?
The IUPAC name of 3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride (CID 159278725) is 3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride.
What is the SMILES notation for 3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride?
The canonical SMILES for 3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride is O=C(O)c1ccc2c(c1)[NH+]=CC2=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c2cc(C(=O)O)ccc12.[Cl-].
What is the InChIKey of 3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride?
The InChIKey is OIQAOQGAOLAAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F3N2O4.ClH/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;/h1-12,30H,(H,32,33)(H,34,35);1H.
What are the key properties of 3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride?
3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride has a molecular weight of 512.87 g/mol, XLogP of 1.34, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-carboxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid chloride is sourced from PubChem (CID 159278725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).