2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C20H24N2O3 — CID 3586267

IUPAC2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc2[nH]c(C)c(CCN3C(=O)C4CCCCC4C3=O)c2c1
InChIInChI=1S/C20H24N2O3/c1-12-14(17-11-13(25-2)7-8-18(17)21-12)9-10-22-19(23)15-5-3-4-6-16(15)20(22)24/h7-8,11,15-16,21H,3-6,9-10H2,1-2H3
InChIKeyYXFZUFKHSWEWBY-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.20
Rot. Bonds4

About 2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 3586267) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID3586267
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1ccc2[nH]c(C)c(CCN3C(=O)C4CCCCC4C3=O)c2c1
InChIInChI=1S/C20H24N2O3/c1-12-14(17-11-13(25-2)7-8-18(17)21-12)9-10-22-19(23)15-5-3-4-6-16(15)20(22)24/h7-8,11,15-16,21H,3-6,9-10H2,1-2H3
InChIKeyYXFZUFKHSWEWBY-UHFFFAOYSA-N
XLogP3.20
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-cyclohexylpiperidin-1-yl)ethyl]-5-methoxy-2-methyl-1H-indole
CID 21313343
5-methoxy-2-methyl-3-[2-(2-methylpiperidin-1-yl)ethyl]-1H-indole;hydrochloride
CID 21313363
4-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]morpholine
CID 19438809
N-[3-(5-methoxy-2-methyl-1H-indol-3-yl)propyl]cyclopropanamine
CID 98032942
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 113086137
N-cyclohexyl-2-(5-methoxy-2-methyl-1H-indol-3-yl)acetamide
CID 113212089
2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]cyclopentan-1-ol
CID 84637812
N-[(2-fluoro-5-methoxyphenyl)methyl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanamine
CID 3988513
N-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]propan-2-amine
CID 65335671
1-[2-[(5-methoxy-2-methyl-1H-indol-3-yl)methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 84582403
6-methoxy-2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3601199
5-methoxy-2-methyl-3-prop-2-enyl-1H-indole
CID 156558108

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 3586267) is 2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1ccc2[nH]c(C)c(CCN3C(=O)C4CCCCC4C3=O)c2c1.
What is the InChIKey of 2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is YXFZUFKHSWEWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-12-14(17-11-13(25-2)7-8-18(17)21-12)9-10-22-19(23)15-5-3-4-6-16(15)20(22)24/h7-8,11,15-16,21H,3-6,9-10H2,1-2H3.
What are the key properties of 2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 340.42 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 3586267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).