1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione

C21H13ClFN5O4 — CID 70686581

IUPAC1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4cc(Cl)ccc43)nn2)c2ccc(F)cc21
InChIInChI=1S/C21H13ClFN5O4/c22-11-1-3-17-14(7-11)18(29)21(32)28(17)10-13-9-26(25-24-13)5-6-27-16-4-2-12(23)8-15(16)19(30)20(27)31/h1-4,7-9H,5-6,10H2
InChIKeyMGHSRNRQNWAVNU-UHFFFAOYSA-N
MW453.82 g/mol
LogP2.03
Rot. Bonds5

About 1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione

1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione (PubChem CID 70686581) has the molecular formula C21H13ClFN5O4 and a molecular weight of 453.82 g/mol. Its IUPAC name is 1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione.

Molecular Properties

Compound Name1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione
PubChem CID70686581
Molecular FormulaC21H13ClFN5O4
Molecular Weight453.82 g/mol
Exact Mass453.06
IUPAC Name1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione
SMILESO=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4cc(Cl)ccc43)nn2)c2ccc(F)cc21
InChIInChI=1S/C21H13ClFN5O4/c22-11-1-3-17-14(7-11)18(29)21(32)28(17)10-13-9-26(25-24-13)5-6-27-16-4-2-12(23)8-15(16)19(30)20(27)31/h1-4,7-9H,5-6,10H2
InChIKeyMGHSRNRQNWAVNU-UHFFFAOYSA-N
XLogP2.03
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.82
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione with MolForge

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Related Compounds

5-Chloro-1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]indole-2,3-dione
CID 70682355
1-[[1-[2-(2,3-Dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione
CID 70682356
1-[[1-[2-(5-Chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione
CID 70684441
1-[2-[4-[(2,3-Dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione
CID 70690763
1-((1-Benzyl-1h-1,2,3-triazol-4-yl)methyl)indoline-2,3-dione
CID 86096454
1-((1-Benzyl-1h-1,2,3-triazol-4-yl)methyl)-5-methylindoline-2,3-dione
CID 135373371
1-[[1-(4-Chlorophenyl)triazol-4-yl]methyl]-2-propan-2-ylindazol-3-one
CID 51361332
1-[[1-[(3S,4R)-1-benzyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]triazol-4-yl]methyl]indole-2,3-dione
CID 72197150
1-[[1-[(3S,4R)-1-(4-fluorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]triazol-4-yl]methyl]indole-2,3-dione
CID 72197153
5-fluoro-1-[[1-[(3S,4R)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]triazol-4-yl]methyl]indole-2,3-dione
CID 72197336
5-chloro-1-[[1-[(3S,4R)-2-oxo-1-phenyl-4-[(E)-2-phenylethenyl]azetidin-3-yl]triazol-4-yl]methyl]indole-2,3-dione
CID 72197507
1-[[1-[(3S,4R)-1-(4-chlorophenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]triazol-4-yl]methyl]indole-2,3-dione
CID 72197510

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione?
The IUPAC name of 1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione (CID 70686581) is 1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione.
What is the SMILES notation for 1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione?
The canonical SMILES for 1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione is O=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4cc(Cl)ccc43)nn2)c2ccc(F)cc21.
What is the InChIKey of 1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione?
The InChIKey is MGHSRNRQNWAVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN5O4/c22-11-1-3-17-14(7-11)18(29)21(32)28(17)10-13-9-26(25-24-13)5-6-27-16-4-2-12(23)8-15(16)19(30)20(27)31/h1-4,7-9H,5-6,10H2.
What are the key properties of 1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione?
1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione has a molecular weight of 453.82 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione is sourced from PubChem (CID 70686581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).