2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H20N2O2 — CID 3160835

IUPAC2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(Cc1c[nH]c2ccccc12)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C19H20N2O2/c1-12(10-13-11-20-17-9-5-4-6-14(13)17)21-18(22)15-7-2-3-8-16(15)19(21)23/h2-6,9,11-12,15-16,20H,7-8,10H2,1H3
InChIKeyLJIZIHBURVFNLK-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.05
Rot. Bonds3

About 2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3160835) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3160835
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(Cc1c[nH]c2ccccc12)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C19H20N2O2/c1-12(10-13-11-20-17-9-5-4-6-14(13)17)21-18(22)15-7-2-3-8-16(15)19(21)23/h2-6,9,11-12,15-16,20H,7-8,10H2,1H3
InChIKeyLJIZIHBURVFNLK-UHFFFAOYSA-N
XLogP3.05
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoate
CID 7120553
(3aS,7aS)-2-[3-(1H-indol-3-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6545921
methyl (2R)-2-[[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 6597897
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-(1H-indol-3-yl)propanoic acid
CID 6589729
3-(2-fluoropropyl)-1H-indole
CID 142409179
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928077
1-(1H-indol-3-yl)propan-2-amine;dihydrochloride
CID 141487070
N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]cyclopropanamine
CID 95732551
(3S)-4-(1H-indol-3-yl)-3-(methylideneamino)butan-2-one
CID 70834795
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3160835) is 2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(Cc1c[nH]c2ccccc12)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LJIZIHBURVFNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-12(10-13-11-20-17-9-5-4-6-14(13)17)21-18(22)15-7-2-3-8-16(15)19(21)23/h2-6,9,11-12,15-16,20H,7-8,10H2,1H3.
What are the key properties of 2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 308.38 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-indol-3-yl)propan-2-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3160835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).