2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile

C22H21N3O3S — CID 148816962

IUPAC2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCCc1cccc2c1cc(C(=O)C(C#N)=CN(C)C)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21N3O3S/c1-4-16-9-8-12-20-19(16)13-21(22(26)17(14-23)15-24(2)3)25(20)29(27,28)18-10-6-5-7-11-18/h5-13,15H,4H2,1-3H3
InChIKeyORADXIKOFQWMLP-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.59
Rot. Bonds6

About 2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile

2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile (PubChem CID 148816962) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
PubChem CID148816962
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
SMILESCCc1cccc2c1cc(C(=O)C(C#N)=CN(C)C)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H21N3O3S/c1-4-16-9-8-12-20-19(16)13-21(22(26)17(14-23)15-24(2)3)25(20)29(27,28)18-10-6-5-7-11-18/h5-13,15H,4H2,1-3H3
InChIKeyORADXIKOFQWMLP-UHFFFAOYSA-N
XLogP3.59
TPSA83.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The IUPAC name of 2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile (CID 148816962) is 2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The canonical SMILES for 2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile is CCc1cccc2c1cc(C(=O)C(C#N)=CN(C)C)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
The InChIKey is ORADXIKOFQWMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-4-16-9-8-12-20-19(16)13-21(22(26)17(14-23)15-24(2)3)25(20)29(27,28)18-10-6-5-7-11-18/h5-13,15H,4H2,1-3H3.
What are the key properties of 2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?
2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 407.50 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-4-ethylindole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 148816962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).