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

C22H17N5O4 — CID 70682356

IUPAC1-[[1-[2-(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)c3ccccc32)nn1
InChIInChI=1S/C22H17N5O4/c1-13-6-7-18-16(10-13)20(29)22(31)27(18)12-14-11-25(24-23-14)8-9-26-17-5-3-2-4-15(17)19(28)21(26)30/h2-7,10-11H,8-9,12H2,1H3
InChIKeyIFQUPRHTMSTNKI-UHFFFAOYSA-N
MW415.41 g/mol
LogP1.55
Rot. Bonds5

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

1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione (PubChem CID 70682356) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is 1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione.

Molecular Properties

Compound Name1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione
PubChem CID70682356
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Name1-[[1-[2-(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)c3ccccc32)nn1
InChIInChI=1S/C22H17N5O4/c1-13-6-7-18-16(10-13)20(29)22(31)27(18)12-14-11-25(24-23-14)8-9-26-17-5-3-2-4-15(17)19(28)21(26)30/h2-7,10-11H,8-9,12H2,1H3
InChIKeyIFQUPRHTMSTNKI-UHFFFAOYSA-N
XLogP1.55
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione?
The IUPAC name of 1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione (CID 70682356) is 1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione.
What is the SMILES notation for 1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione?
The canonical SMILES for 1-[[1-[2-(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)c3ccccc32)nn1.
What is the InChIKey of 1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione?
The InChIKey is IFQUPRHTMSTNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4/c1-13-6-7-18-16(10-13)20(29)22(31)27(18)12-14-11-25(24-23-14)8-9-26-17-5-3-2-4-15(17)19(28)21(26)30/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione?
1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione has a molecular weight of 415.41 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-(2,3-dioxoindol-1-yl)ethyl]triazol-4-yl]methyl]-5-methylindole-2,3-dione is sourced from PubChem (CID 70682356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).