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

C22H16ClN5O4 — CID 70684441

IUPAC1-[[1-[2-(5-chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2Cc1cn(CCN2C(=O)C(=O)c3cc(Cl)ccc32)nn1
InChIInChI=1S/C22H16ClN5O4/c1-12-2-4-18-15(8-12)19(29)22(32)28(18)11-14-10-26(25-24-14)6-7-27-17-5-3-13(23)9-16(17)20(30)21(27)31/h2-5,8-10H,6-7,11H2,1H3
InChIKeyAEOIWFDGWWKUCZ-UHFFFAOYSA-N
MW449.85 g/mol
LogP2.20
Rot. Bonds5

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

1-[[1-[2-(5-chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione (PubChem CID 70684441) has the molecular formula C22H16ClN5O4 and a molecular weight of 449.85 g/mol. Its IUPAC name is 1-[[1-[2-(5-chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[[1-[2-(5-chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione
PubChem CID70684441
Molecular FormulaC22H16ClN5O4
Molecular Weight449.85 g/mol
Exact Mass449.09
IUPAC Name1-[[1-[2-(5-chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2Cc1cn(CCN2C(=O)C(=O)c3cc(Cl)ccc32)nn1
InChIInChI=1S/C22H16ClN5O4/c1-12-2-4-18-15(8-12)19(29)22(32)28(18)11-14-10-26(25-24-14)6-7-27-17-5-3-13(23)9-16(17)20(30)21(27)31/h2-5,8-10H,6-7,11H2,1H3
InChIKeyAEOIWFDGWWKUCZ-UHFFFAOYSA-N
XLogP2.20
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.85
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[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-[2-[4-[(5-Chloro-2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]-5-fluoroindole-2,3-dione
CID 70686581
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
5-chloro-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 72197511
BuChE-IN-6
CID 164886604
1-[[1-[(3-Chlorophenyl)methyl]triazol-4-yl]methyl]-2,3-dioxoindole-5-carboxamide
CID 169450733

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-(5-chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione?
The IUPAC name of 1-[[1-[2-(5-chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione (CID 70684441) is 1-[[1-[2-(5-chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione.
What is the SMILES notation for 1-[[1-[2-(5-chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione?
The canonical SMILES for 1-[[1-[2-(5-chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione is Cc1ccc2c(c1)C(=O)C(=O)N2Cc1cn(CCN2C(=O)C(=O)c3cc(Cl)ccc32)nn1.
What is the InChIKey of 1-[[1-[2-(5-chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione?
The InChIKey is AEOIWFDGWWKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O4/c1-12-2-4-18-15(8-12)19(29)22(32)28(18)11-14-10-26(25-24-14)6-7-27-17-5-3-13(23)9-16(17)20(30)21(27)31/h2-5,8-10H,6-7,11H2,1H3.
What are the key properties of 1-[[1-[2-(5-chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione?
1-[[1-[2-(5-chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione has a molecular weight of 449.85 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(5-chloro-2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione is sourced from PubChem (CID 70684441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).