3,4-ditert-butyl-1-methyl-3H-indol-2-one

C17H25NO — CID 59210877

IUPAC3,4-ditert-butyl-1-methyl-3H-indol-2-one
SMILESCN1C(=O)C(C(C)(C)C)c2c1cccc2C(C)(C)C
InChIInChI=1S/C17H25NO/c1-16(2,3)11-9-8-10-12-13(11)14(17(4,5)6)15(19)18(12)7/h8-10,14H,1-7H3
InChIKeyGWBUNSQJICVJTN-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.09
Rot. Bonds

About 3,4-ditert-butyl-1-methyl-3H-indol-2-one

3,4-ditert-butyl-1-methyl-3H-indol-2-one (PubChem CID 59210877) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 3,4-ditert-butyl-1-methyl-3H-indol-2-one.

Molecular Properties

Compound Name3,4-ditert-butyl-1-methyl-3H-indol-2-one
PubChem CID59210877
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name3,4-ditert-butyl-1-methyl-3H-indol-2-one
SMILESCN1C(=O)C(C(C)(C)C)c2c1cccc2C(C)(C)C
InChIInChI=1S/C17H25NO/c1-16(2,3)11-9-8-10-12-13(11)14(17(4,5)6)15(19)18(12)7/h8-10,14H,1-7H3
InChIKeyGWBUNSQJICVJTN-UHFFFAOYSA-N
XLogP4.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-ditert-butyl-1-methyl-3H-indol-2-one?
The IUPAC name of 3,4-ditert-butyl-1-methyl-3H-indol-2-one (CID 59210877) is 3,4-ditert-butyl-1-methyl-3H-indol-2-one.
What is the SMILES notation for 3,4-ditert-butyl-1-methyl-3H-indol-2-one?
The canonical SMILES for 3,4-ditert-butyl-1-methyl-3H-indol-2-one is CN1C(=O)C(C(C)(C)C)c2c1cccc2C(C)(C)C.
What is the InChIKey of 3,4-ditert-butyl-1-methyl-3H-indol-2-one?
The InChIKey is GWBUNSQJICVJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-16(2,3)11-9-8-10-12-13(11)14(17(4,5)6)15(19)18(12)7/h8-10,14H,1-7H3.
What are the key properties of 3,4-ditert-butyl-1-methyl-3H-indol-2-one?
3,4-ditert-butyl-1-methyl-3H-indol-2-one has a molecular weight of 259.39 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-ditert-butyl-1-methyl-3H-indol-2-one is sourced from PubChem (CID 59210877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).