3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one

C15H22N2O — CID 114997647

IUPAC3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one
SMILESCc1cccc2c1N(CCC(C)(C)C)C(=O)C2N
InChIInChI=1S/C15H22N2O/c1-10-6-5-7-11-12(16)14(18)17(13(10)11)9-8-15(2,3)4/h5-7,12H,8-9,16H2,1-4H3
InChIKeyFPXGROULUJKEIW-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.78
Rot. Bonds2

About 3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one

3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one (PubChem CID 114997647) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one.

Molecular Properties

Compound Name3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one
PubChem CID114997647
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one
SMILESCc1cccc2c1N(CCC(C)(C)C)C(=O)C2N
InChIInChI=1S/C15H22N2O/c1-10-6-5-7-11-12(16)14(18)17(13(10)11)9-8-15(2,3)4/h5-7,12H,8-9,16H2,1-4H3
InChIKeyFPXGROULUJKEIW-UHFFFAOYSA-N
XLogP2.78
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one?
The IUPAC name of 3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one (CID 114997647) is 3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one.
What is the SMILES notation for 3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one?
The canonical SMILES for 3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one is Cc1cccc2c1N(CCC(C)(C)C)C(=O)C2N.
What is the InChIKey of 3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one?
The InChIKey is FPXGROULUJKEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-10-6-5-7-11-12(16)14(18)17(13(10)11)9-8-15(2,3)4/h5-7,12H,8-9,16H2,1-4H3.
What are the key properties of 3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one?
3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,3-dimethylbutyl)-7-methyl-3H-indol-2-one is sourced from PubChem (CID 114997647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).