5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one

C12H16FNO — CID 167229457

IUPAC5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one
SMILESCC(C)C1C(=O)NC2C1=CC(F)=CC2C
InChIInChI=1S/C12H16FNO/c1-6(2)10-9-5-8(13)4-7(3)11(9)14-12(10)15/h4-7,10-11H,1-3H3,(H,14,15)
InChIKeyKBNCQEWWUSUKIW-UHFFFAOYSA-N
MW209.26 g/mol
LogP2.19
Rot. Bonds1

About 5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one

5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one (PubChem CID 167229457) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one.

Molecular Properties

Compound Name5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one
PubChem CID167229457
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one
SMILESCC(C)C1C(=O)NC2C1=CC(F)=CC2C
InChIInChI=1S/C12H16FNO/c1-6(2)10-9-5-8(13)4-7(3)11(9)14-12(10)15/h4-7,10-11H,1-3H3,(H,14,15)
InChIKeyKBNCQEWWUSUKIW-UHFFFAOYSA-N
XLogP2.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(3aS,4S,7S,7aS)-5,7-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
CID 12073382
(4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one
CID 134969458
3-fluoro-3,4-dimethyl-7,7a-dihydro-1H-indol-2-one
CID 68312183
5-(Trifluoromethyl)-1,3,3a,7a-tetrahydroindol-2-one
CID 68402594
5-Fluoro-1,3,3a,7a-tetrahydroindol-2-one
CID 68402696
(3R,5R)-5-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-methylpyrrolidin-2-one
CID 71049765
6-Fluoro-2,3,7,7a-tetrahydroisoindol-1-one
CID 117913607
N-[3,5-difluoro-4-[(3R)-5-oxopyrrolidin-3-yl]cyclohexa-1,5-dien-1-yl]acetamide
CID 134409808
(4R)-4-(3,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-one
CID 156255203
5-(4-Fluoro-4-methylcyclohexa-1,5-dien-1-yl)-3-methylpyrrolidin-2-one
CID 164090745
(3R)-7-fluoro-3-methyl-3-propan-2-yl-3a,7a-dihydro-1H-indol-2-one
CID 166845584
(3R)-3-ethyl-5-fluoro-3,3a-dimethyl-1,7a-dihydroindol-2-one
CID 166845587

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one?
The IUPAC name of 5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one (CID 167229457) is 5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one.
What is the SMILES notation for 5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one?
The canonical SMILES for 5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one is CC(C)C1C(=O)NC2C1=CC(F)=CC2C.
What is the InChIKey of 5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one?
The InChIKey is KBNCQEWWUSUKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-6(2)10-9-5-8(13)4-7(3)11(9)14-12(10)15/h4-7,10-11H,1-3H3,(H,14,15).
What are the key properties of 5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one?
5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one has a molecular weight of 209.26 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-methyl-3-propan-2-yl-1,3,7,7a-tetrahydroindol-2-one is sourced from PubChem (CID 167229457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).