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

C20H21F3N2O3 — CID 4029965

IUPAC2-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H21F3N2O3/c1-11-13(16-10-12(28-20(21,22)23)6-7-17(16)24-11)8-9-25-18(26)14-4-2-3-5-15(14)19(25)27/h6-7,10,14-15,24H,2-5,8-9H2,1H3
InChIKeyWXCNXXJXVZNBOY-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.09
Rot. Bonds4

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

2-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 4029965) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID4029965
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name2-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H21F3N2O3/c1-11-13(16-10-12(28-20(21,22)23)6-7-17(16)24-11)8-9-25-18(26)14-4-2-3-5-15(14)19(25)27/h6-7,10,14-15,24H,2-5,8-9H2,1H3
InChIKeyWXCNXXJXVZNBOY-UHFFFAOYSA-N
XLogP4.09
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.09
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 4029965) is 2-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCN1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is WXCNXXJXVZNBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-11-13(16-10-12(28-20(21,22)23)6-7-17(16)24-11)8-9-25-18(26)14-4-2-3-5-15(14)19(25)27/h6-7,10,14-15,24H,2-5,8-9H2,1H3.
What are the key properties of 2-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 394.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 4029965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).