2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione

C24H23N3O3 — CID 54338032

IUPAC2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione
SMILESCN(C)C=CC(=O)c1cn(CCCN2C(=O)c3ccccc3C2=O)c2ccccc12
InChIInChI=1S/C24H23N3O3/c1-25(2)15-12-22(28)20-16-26(21-11-6-5-8-17(20)21)13-7-14-27-23(29)18-9-3-4-10-19(18)24(27)30/h3-6,8-12,15-16H,7,13-14H2,1-2H3
InChIKeyTWXLCBXDQAZVNP-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.59
Rot. Bonds7

About 2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione

2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione (PubChem CID 54338032) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione
PubChem CID54338032
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione
SMILESCN(C)C=CC(=O)c1cn(CCCN2C(=O)c3ccccc3C2=O)c2ccccc12
InChIInChI=1S/C24H23N3O3/c1-25(2)15-12-22(28)20-16-26(21-11-6-5-8-17(20)21)13-7-14-27-23(29)18-9-3-4-10-19(18)24(27)30/h3-6,8-12,15-16H,7,13-14H2,1-2H3
InChIKeyTWXLCBXDQAZVNP-UHFFFAOYSA-N
XLogP3.59
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione (CID 54338032) is 2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione is CN(C)C=CC(=O)c1cn(CCCN2C(=O)c3ccccc3C2=O)c2ccccc12.
What is the InChIKey of 2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is TWXLCBXDQAZVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-25(2)15-12-22(28)20-16-26(21-11-6-5-8-17(20)21)13-7-14-27-23(29)18-9-3-4-10-19(18)24(27)30/h3-6,8-12,15-16H,7,13-14H2,1-2H3.
What are the key properties of 2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione?
2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 401.47 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(dimethylamino)prop-2-enoyl]indol-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 54338032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).