4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

C19H23NO3 — CID 2898180

IUPAC4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1Cc2ccccc2N1C(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C19H23NO3/c1-12-11-13-7-5-6-8-14(13)20(12)15(21)19-10-9-18(4,16(22)23-19)17(19,2)3/h5-8,12H,9-11H2,1-4H3
InChIKeyNJZBHIAYYLOCJA-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.09
Rot. Bonds1

About 4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one

4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 2898180) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID2898180
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1Cc2ccccc2N1C(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIInChI=1S/C19H23NO3/c1-12-11-13-7-5-6-8-14(13)20(12)15(21)19-10-9-18(4,16(22)23-19)17(19,2)3/h5-8,12H,9-11H2,1-4H3
InChIKeyNJZBHIAYYLOCJA-UHFFFAOYSA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

(2-methyl-2,3-dihydroindol-1-yl)-(3-methylpiperidin-3-yl)methanone
CID 63132696
1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropane-1-carboxylic acid
CID 55034928
(4-aminooxan-4-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 115293542
(3-hydroxy-4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 4713555
1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopentane-1-carbonitrile
CID 60677912
[1-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 108971730
[(1R,2R)-2-[(2S)-2-methyl-2,3-dihydroindole-1-carbonyl]-3-methylidenecyclopropyl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 25358035
[1-(1,3-benzodioxol-5-yl)cyclopropyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 113198975
(2-ethylpyrrolidin-2-yl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 83080337
(1-amino-3-methylcyclohexyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 64549601
(2-methyl-2,3-dihydroindol-1-yl)-phenylmethanone
CID 15274130
1,2-bis(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 73142226

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one (CID 2898180) is 4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one is CC1Cc2ccccc2N1C(=O)C12CCC(C)(C(=O)O1)C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is NJZBHIAYYLOCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12-11-13-7-5-6-8-14(13)20(12)15(21)19-10-9-18(4,16(22)23-19)17(19,2)3/h5-8,12H,9-11H2,1-4H3.
What are the key properties of 4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one?
4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 313.40 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-1-(2-methyl-2,3-dihydroindole-1-carbonyl)-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 2898180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).