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

C21H15N5O4 — CID 70690763

IUPAC1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4ccccc43)nn2)c2ccccc21
InChIInChI=1S/C21H15N5O4/c27-18-14-5-1-3-7-16(14)25(20(18)29)10-9-24-11-13(22-23-24)12-26-17-8-4-2-6-15(17)19(28)21(26)30/h1-8,11H,9-10,12H2
InChIKeyMCAKGCOAQKQRQA-UHFFFAOYSA-N
MW401.38 g/mol
LogP1.24
Rot. Bonds5

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

1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione (PubChem CID 70690763) has the molecular formula C21H15N5O4 and a molecular weight of 401.38 g/mol. Its IUPAC name is 1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione
PubChem CID70690763
Molecular FormulaC21H15N5O4
Molecular Weight401.38 g/mol
Exact Mass401.11
IUPAC Name1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione
SMILESO=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4ccccc43)nn2)c2ccccc21
InChIInChI=1S/C21H15N5O4/c27-18-14-5-1-3-7-16(14)25(20(18)29)10-9-24-11-13(22-23-24)12-26-17-8-4-2-6-15(17)19(28)21(26)30/h1-8,11H,9-10,12H2
InChIKeyMCAKGCOAQKQRQA-UHFFFAOYSA-N
XLogP1.24
TPSA105.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The IUPAC name of 1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione (CID 70690763) is 1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione.
What is the SMILES notation for 1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The canonical SMILES for 1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione is O=C1C(=O)N(CCn2cc(CN3C(=O)C(=O)c4ccccc43)nn2)c2ccccc21.
What is the InChIKey of 1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione?
The InChIKey is MCAKGCOAQKQRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O4/c27-18-14-5-1-3-7-16(14)25(20(18)29)10-9-24-11-13(22-23-24)12-26-17-8-4-2-6-15(17)19(28)21(26)30/h1-8,11H,9-10,12H2.
What are the key properties of 1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione?
1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione has a molecular weight of 401.38 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2,3-dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione is sourced from PubChem (CID 70690763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).