3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one

C20H20N4O — CID 57392752

IUPAC3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one
SMILESCc1nc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C4(C)C)c2)n[nH]1
InChIInChI=1S/C20H20N4O/c1-11-5-6-14(18-21-12(2)23-24-18)9-15(11)13-7-8-16-17(10-13)22-19(25)20(16,3)4/h5-10H,1-4H3,(H,22,25)(H,21,23,24)
InChIKeyUCBNDXRILWMIMP-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.99
Rot. Bonds2

About 3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one

3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one (PubChem CID 57392752) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one
PubChem CID57392752
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one
SMILESCc1nc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C4(C)C)c2)n[nH]1
InChIInChI=1S/C20H20N4O/c1-11-5-6-14(18-21-12(2)23-24-18)9-15(11)13-7-8-16-17(10-13)22-19(25)20(16,3)4/h5-10H,1-4H3,(H,22,25)(H,21,23,24)
InChIKeyUCBNDXRILWMIMP-UHFFFAOYSA-N
XLogP3.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one?
The IUPAC name of 3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one (CID 57392752) is 3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one.
What is the SMILES notation for 3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one?
The canonical SMILES for 3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one is Cc1nc(-c2ccc(C)c(-c3ccc4c(c3)NC(=O)C4(C)C)c2)n[nH]1.
What is the InChIKey of 3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one?
The InChIKey is UCBNDXRILWMIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-11-5-6-14(18-21-12(2)23-24-18)9-15(11)13-7-8-16-17(10-13)22-19(25)20(16,3)4/h5-10H,1-4H3,(H,22,25)(H,21,23,24).
What are the key properties of 3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one?
3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one has a molecular weight of 332.41 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-indol-2-one is sourced from PubChem (CID 57392752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).