(3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one

C16H21NO — CID 132550857

IUPAC(3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESCC(c1ccccc1)N1C(=O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H21NO/c1-12(13-7-3-2-4-8-13)17-15-10-6-5-9-14(15)11-16(17)18/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3/t12?,14-,15-/m0/s1
InChIKeyCHHGQARPBBAASL-ZRNAQANOSA-N
MW243.35 g/mol
LogP3.54
Rot. Bonds2

About (3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one

(3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (PubChem CID 132550857) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.

Molecular Properties

Compound Name(3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
PubChem CID132550857
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
SMILESCC(c1ccccc1)N1C(=O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C16H21NO/c1-12(13-7-3-2-4-8-13)17-15-10-6-5-9-14(15)11-16(17)18/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3/t12?,14-,15-/m0/s1
InChIKeyCHHGQARPBBAASL-ZRNAQANOSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one with MolForge

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Related Compounds

(4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione
CID 7188279
(4S)-4-methyl-1-[(1S)-1-phenylethyl]azetidin-2-one
CID 11830202
4-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 53382448
1-(1-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66470556
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
(4S)-1-[(1S)-1-phenylethyl]-4-[(E)-1-phenylprop-1-en-2-yl]azetidin-2-one
CID 14465638
(6S)-1-[(1R)-1-phenylethyl]-6-propylpiperidin-2-one
CID 11402324
(3R)-3-amino-1-(1-phenylethyl)azepan-2-one
CID 154443959
6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one
CID 101182448
2-(1-phenylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929079
(2S,4aS,8aS)-2-phenyl-1-[(1R)-1-phenylethyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 102237905
(3R,4S)-3-deuterio-4-phenyl-1-[(1R)-1-phenylethyl]azetidin-2-one
CID 10538773

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The IUPAC name of (3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one (CID 132550857) is (3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one.
What is the SMILES notation for (3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The canonical SMILES for (3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is CC(c1ccccc1)N1C(=O)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
The InChIKey is CHHGQARPBBAASL-ZRNAQANOSA-N. The full InChI is InChI=1S/C16H21NO/c1-12(13-7-3-2-4-8-13)17-15-10-6-5-9-14(15)11-16(17)18/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3/t12?,14-,15-/m0/s1.
What are the key properties of (3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one?
(3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one has a molecular weight of 243.35 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one is sourced from PubChem (CID 132550857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).