2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid

C23H17F3N4O5 — CID 22097119

IUPAC2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)c4ccccc4)c3)cc21
InChIInChI=1S/C23H17F3N4O5/c24-23(25,26)15-8-16-18(30(12-19(31)32)22(35)21(34)28-16)9-17(15)29-7-6-13(11-29)10-27-20(33)14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,27,33)(H,28,34)(H,31,32)
InChIKeyMKDNTSIRYSOGBX-UHFFFAOYSA-N
MW486.41 g/mol
LogP2.51
Rot. Bonds6

About 2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid

2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (PubChem CID 22097119) has the molecular formula C23H17F3N4O5 and a molecular weight of 486.41 g/mol. Its IUPAC name is 2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
PubChem CID22097119
Molecular FormulaC23H17F3N4O5
Molecular Weight486.41 g/mol
Exact Mass486.12
IUPAC Name2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid
SMILESO=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)c4ccccc4)c3)cc21
InChIInChI=1S/C23H17F3N4O5/c24-23(25,26)15-8-16-18(30(12-19(31)32)22(35)21(34)28-16)9-17(15)29-7-6-13(11-29)10-27-20(33)14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,27,33)(H,28,34)(H,31,32)
InChIKeyMKDNTSIRYSOGBX-UHFFFAOYSA-N
XLogP2.51
TPSA126.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The IUPAC name of 2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid (CID 22097119) is 2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid.
What is the SMILES notation for 2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The canonical SMILES for 2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is O=C(O)Cn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-n3ccc(CNC(=O)c4ccccc4)c3)cc21.
What is the InChIKey of 2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
The InChIKey is MKDNTSIRYSOGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O5/c24-23(25,26)15-8-16-18(30(12-19(31)32)22(35)21(34)28-16)9-17(15)29-7-6-13(11-29)10-27-20(33)14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H,27,33)(H,28,34)(H,31,32).
What are the key properties of 2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid?
2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid has a molecular weight of 486.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[3-(benzamidomethyl)pyrrol-1-yl]-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]acetic acid is sourced from PubChem (CID 22097119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).