2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C26H24N2O3 — CID 3295430

IUPAC2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCn1c(-c2ccccc2)c(C(=O)CN2C(=O)C3CC=CCC3C2=O)c2ccccc21
InChIInChI=1S/C26H24N2O3/c1-2-27-21-15-9-8-14-20(21)23(24(27)17-10-4-3-5-11-17)22(29)16-28-25(30)18-12-6-7-13-19(18)26(28)31/h3-11,14-15,18-19H,2,12-13,16H2,1H3
InChIKeyWKMBJTGPKUCHTF-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.46
Rot. Bonds5

About 2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3295430) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3295430
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCn1c(-c2ccccc2)c(C(=O)CN2C(=O)C3CC=CCC3C2=O)c2ccccc21
InChIInChI=1S/C26H24N2O3/c1-2-27-21-15-9-8-14-20(21)23(24(27)17-10-4-3-5-11-17)22(29)16-28-25(30)18-12-6-7-13-19(18)26(28)31/h3-11,14-15,18-19H,2,12-13,16H2,1H3
InChIKeyWKMBJTGPKUCHTF-UHFFFAOYSA-N
XLogP4.46
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3295430) is 2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCn1c(-c2ccccc2)c(C(=O)CN2C(=O)C3CC=CCC3C2=O)c2ccccc21.
What is the InChIKey of 2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WKMBJTGPKUCHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-2-27-21-15-9-8-14-20(21)23(24(27)17-10-4-3-5-11-17)22(29)16-28-25(30)18-12-6-7-13-19(18)26(28)31/h3-11,14-15,18-19H,2,12-13,16H2,1H3.
What are the key properties of 2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 412.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethyl-2-phenylindol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3295430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).