6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one

C21H20N2O — CID 42600403

IUPAC6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one
SMILESC/C=C(\C)c1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2
InChIInChI=1S/C21H20N2O/c1-4-14(2)15-5-6-17-13-23(21(24)19(17)12-15)18-7-8-20-16(11-18)9-10-22(20)3/h4-12H,13H2,1-3H3/b14-4+
InChIKeyIHRZYYMGDJGLDE-LNKIKWGQSA-N
MW316.40 g/mol
LogP4.76
Rot. Bonds2

About 6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one

6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one (PubChem CID 42600403) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is 6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one
PubChem CID42600403
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Name6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one
SMILESC/C=C(\C)c1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2
InChIInChI=1S/C21H20N2O/c1-4-14(2)15-5-6-17-13-23(21(24)19(17)12-15)18-7-8-20-16(11-18)9-10-22(20)3/h4-12H,13H2,1-3H3/b14-4+
InChIKeyIHRZYYMGDJGLDE-LNKIKWGQSA-N
XLogP4.76
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
The IUPAC name of 6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one (CID 42600403) is 6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one is C/C=C(\C)c1ccc2c(c1)C(=O)N(c1ccc3c(ccn3C)c1)C2.
What is the InChIKey of 6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
The InChIKey is IHRZYYMGDJGLDE-LNKIKWGQSA-N. The full InChI is InChI=1S/C21H20N2O/c1-4-14(2)15-5-6-17-13-23(21(24)19(17)12-15)18-7-8-20-16(11-18)9-10-22(20)3/h4-12H,13H2,1-3H3/b14-4+.
What are the key properties of 6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one?
6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one has a molecular weight of 316.40 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-en-2-yl]-2-(1-methylindol-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 42600403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).