1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione

C21H21N3O2 — CID 10337747

IUPAC1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione
SMILESCC(C)CCn1c(CN2C(=O)C(=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C21H21N3O2/c1-14(2)11-12-23-18-10-6-4-8-16(18)22-19(23)13-24-17-9-5-3-7-15(17)20(25)21(24)26/h3-10,14H,11-13H2,1-2H3
InChIKeyUBXWDLLYPDXAST-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.81
Rot. Bonds5

About 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione

1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione (PubChem CID 10337747) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione.

Molecular Properties

Compound Name1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione
PubChem CID10337747
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione
SMILESCC(C)CCn1c(CN2C(=O)C(=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C21H21N3O2/c1-14(2)11-12-23-18-10-6-4-8-16(18)22-19(23)13-24-17-9-5-3-7-15(17)20(25)21(24)26/h3-10,14H,11-13H2,1-2H3
InChIKeyUBXWDLLYPDXAST-UHFFFAOYSA-N
XLogP3.81
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione?
The IUPAC name of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione (CID 10337747) is 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione.
What is the SMILES notation for 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione?
The canonical SMILES for 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione is CC(C)CCn1c(CN2C(=O)C(=O)c3ccccc32)nc2ccccc21.
What is the InChIKey of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione?
The InChIKey is UBXWDLLYPDXAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14(2)11-12-23-18-10-6-4-8-16(18)22-19(23)13-24-17-9-5-3-7-15(17)20(25)21(24)26/h3-10,14H,11-13H2,1-2H3.
What are the key properties of 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione?
1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione has a molecular weight of 347.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]indole-2,3-dione is sourced from PubChem (CID 10337747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).