(3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione

C16H15NO2 — CID 30088193

IUPAC(3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione
SMILESO=C1C(=O)N(CCc2ccccc2)[C@H]2C=CC=C[C@H]12
InChIInChI=1S/C16H15NO2/c18-15-13-8-4-5-9-14(13)17(16(15)19)11-10-12-6-2-1-3-7-12/h1-9,13-14H,10-11H2/t13-,14-/m0/s1
InChIKeyQKBWRAHZDHESIC-KBPBESRZSA-N
MW253.30 g/mol
LogP1.75
Rot. Bonds3

About (3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione

(3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione (PubChem CID 30088193) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione
PubChem CID30088193
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione
SMILESO=C1C(=O)N(CCc2ccccc2)[C@H]2C=CC=C[C@H]12
InChIInChI=1S/C16H15NO2/c18-15-13-8-4-5-9-14(13)17(16(15)19)11-10-12-6-2-1-3-7-12/h1-9,13-14H,10-11H2/t13-,14-/m0/s1
InChIKeyQKBWRAHZDHESIC-KBPBESRZSA-N
XLogP1.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-1-[(2-chlorophenyl)methyl]-3a,7a-dihydroindole-2,3-dione
CID 2270278
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(3R)-3-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 28685808
(4R)-4-ethyl-1-(2-phenylethyl)azetidin-2-one
CID 135071116
(4aS,9aS)-10-methyl-4a,9a-dihydroacridin-9-one
CID 825903
(2R)-2-naphthalen-1-yl-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 2414793
3-(4-chlorophenyl)-2-(2-phenylethyl)-3H-isoindol-1-one
CID 70328600
(2S)-3-(2-phenylethyl)-2-thiophen-3-yl-1,2-dihydroquinazolin-4-one
CID 9007199
(3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 7299547
3-(2-phenylethyl)-2-sulfanyl-1,3-thiazolidin-4-one
CID 141144025
(2S)-2-(2,4-dihydroxyphenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 9007221
2-(3-chlorophenyl)-3-(2-phenylethyl)-1,2-dihydroquinazolin-4-one
CID 54779414

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione?
The IUPAC name of (3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione (CID 30088193) is (3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione.
What is the SMILES notation for (3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione?
The canonical SMILES for (3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione is O=C1C(=O)N(CCc2ccccc2)[C@H]2C=CC=C[C@H]12.
What is the InChIKey of (3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione?
The InChIKey is QKBWRAHZDHESIC-KBPBESRZSA-N. The full InChI is InChI=1S/C16H15NO2/c18-15-13-8-4-5-9-14(13)17(16(15)19)11-10-12-6-2-1-3-7-12/h1-9,13-14H,10-11H2/t13-,14-/m0/s1.
What are the key properties of (3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione?
(3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione has a molecular weight of 253.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-1-(2-phenylethyl)-3a,7a-dihydroindole-2,3-dione is sourced from PubChem (CID 30088193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).