(3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one

C21H31NO — CID 166446685

IUPAC(3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one
SMILESCC(C)=CCC[C@H](C)CCC[C@]1(C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C21H31NO/c1-16(2)10-8-11-17(3)12-9-15-21(4)18-13-6-7-14-19(18)22(5)20(21)23/h6-7,10,13-14,17H,8-9,11-12,15H2,1-5H3/t17-,21-/m0/s1
InChIKeyRVZOLPJJGVPSLE-UWJYYQICSA-N
MW313.49 g/mol
LogP5.47
Rot. Bonds7

About (3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one

(3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one (PubChem CID 166446685) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one.

Molecular Properties

Compound Name(3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one
PubChem CID166446685
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one
SMILESCC(C)=CCC[C@H](C)CCC[C@]1(C)C(=O)N(C)c2ccccc21
InChIInChI=1S/C21H31NO/c1-16(2)10-8-11-17(3)12-9-15-21(4)18-13-6-7-14-19(18)22(5)20(21)23/h6-7,10,13-14,17H,8-9,11-12,15H2,1-5H3/t17-,21-/m0/s1
InChIKeyRVZOLPJJGVPSLE-UWJYYQICSA-N
XLogP5.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-dimethyl-2-oxoindol-3-yl)pentanenitrile
CID 154710024
3-ethyl-1,3-dimethylindol-2-one
CID 14449303
(3R)-3-[2-(dimethylamino)ethyl]-1,3-dimethylindol-2-one
CID 97356041
2-(1,3-dimethyl-2-oxoindol-3-yl)acetaldehyde
CID 11183300
2-[(3R)-1,3-dimethyl-2-oxoindol-3-yl]acetic acid
CID 167685372
3-(2-hydroxybutyl)-1,3-dimethylindol-2-one
CID 102528889
(3S)-1,3-dimethyl-3-(phenylselanylmethyl)indol-2-one
CID 164682274
(3S)-1,3-dimethyl-3-(methylsulfonylmethyl)indol-2-one
CID 125478862
3-(2,3-dimethoxypropyl)-1,3-dimethylindol-2-one
CID 175686972
1-(1,3-dimethyl-2-oxoindol-3-yl)nonane-2,7-dione
CID 175687035
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681
3-(hydroxymethyl)-1-methyl-3-(3-oxobutyl)indol-2-one
CID 132567366

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one?
The IUPAC name of (3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one (CID 166446685) is (3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one.
What is the SMILES notation for (3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one?
The canonical SMILES for (3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one is CC(C)=CCC[C@H](C)CCC[C@]1(C)C(=O)N(C)c2ccccc21.
What is the InChIKey of (3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one?
The InChIKey is RVZOLPJJGVPSLE-UWJYYQICSA-N. The full InChI is InChI=1S/C21H31NO/c1-16(2)10-8-11-17(3)12-9-15-21(4)18-13-6-7-14-19(18)22(5)20(21)23/h6-7,10,13-14,17H,8-9,11-12,15H2,1-5H3/t17-,21-/m0/s1.
What are the key properties of (3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one?
(3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one has a molecular weight of 313.49 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4R)-4,8-dimethylnon-7-enyl]-1,3-dimethylindol-2-one is sourced from PubChem (CID 166446685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).