3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one

C16H23NO — CID 171748299

IUPAC3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one
SMILESCC(C)c1cccc2c1C(C)(C)C(=O)N2C(C)C
InChIInChI=1S/C16H23NO/c1-10(2)12-8-7-9-13-14(12)16(5,6)15(18)17(13)11(3)4/h7-11H,1-6H3
InChIKeyPKGRLGSLKREFJH-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.84
Rot. Bonds2

About 3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one

3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one (PubChem CID 171748299) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one
PubChem CID171748299
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one
SMILESCC(C)c1cccc2c1C(C)(C)C(=O)N2C(C)C
InChIInChI=1S/C16H23NO/c1-10(2)12-8-7-9-13-14(12)16(5,6)15(18)17(13)11(3)4/h7-11H,1-6H3
InChIKeyPKGRLGSLKREFJH-UHFFFAOYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-dimethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 117007549
3-methyl-1-propan-2-yl-3-(2,2,2-trifluoroethyl)indol-2-one
CID 102133533
1,3,3-trimethyl-8-propan-2-yl-4H-quinoxalin-2-one
CID 84627207
5-methoxy-3,3-dimethyl-1-propan-2-yl-4H-quinoxalin-2-one
CID 115094901
1-methyl-5-propan-2-yl-1,3,5-benzotriazepine-2,4-dione
CID 141365224
1-propan-2-ylspiro[indole-3,4'-piperidine]-2-one
CID 69193884
CID 177402644
CID 177402644
1-methyl-5-propan-2-yl-3,4-dihydroquinolin-2-one
CID 134506749
3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one
CID 122371977
2-[2-methyl-3-oxo-2,8-di(propan-2-yl)-1,4-benzoxazin-4-yl]acetic acid
CID 70350072
3,3-dimethyl-1-propan-2-ylpyrrolo[2,3-b]pyridin-2-one
CID 14739529
1,3,4,4-tetra(propan-2-yl)quinazolin-2-one
CID 18685234

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one?
The IUPAC name of 3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one (CID 171748299) is 3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one.
What is the SMILES notation for 3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one?
The canonical SMILES for 3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one is CC(C)c1cccc2c1C(C)(C)C(=O)N2C(C)C.
What is the InChIKey of 3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one?
The InChIKey is PKGRLGSLKREFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-10(2)12-8-7-9-13-14(12)16(5,6)15(18)17(13)11(3)4/h7-11H,1-6H3.
What are the key properties of 3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one?
3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one has a molecular weight of 245.37 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1,4-di(propan-2-yl)indol-2-one is sourced from PubChem (CID 171748299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).