(E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen

C22H28F2N4O2 — CID 145211833

IUPAC(E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen
SMILESCN(C)/C=C(\C#N)C(=O)c1cc2cc(OCC(F)F)c(C3CCN(C)CC3)cc2[nH]1.[H][H]
InChIInChI=1S/C22H26F2N4O2.H2/c1-27(2)12-16(11-25)22(29)19-8-15-9-20(30-13-21(23)24)17(10-18(15)26-19)14-4-6-28(3)7-5-14;/h8-10,12,14,21,26H,4-7,13H2,1-3H3;1H/b16-12+;
InChIKeyDAGRMMUFLVSDSZ-CLNHMMGSSA-N
MW418.49 g/mol
LogP4.02
Rot. Bonds7

About (E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen

(E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen (PubChem CID 145211833) has the molecular formula C22H28F2N4O2 and a molecular weight of 418.49 g/mol. Its IUPAC name is (E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen.

Molecular Properties

Compound Name(E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen
PubChem CID145211833
Molecular FormulaC22H28F2N4O2
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name(E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen
SMILESCN(C)/C=C(\C#N)C(=O)c1cc2cc(OCC(F)F)c(C3CCN(C)CC3)cc2[nH]1.[H][H]
InChIInChI=1S/C22H26F2N4O2.H2/c1-27(2)12-16(11-25)22(29)19-8-15-9-20(30-13-21(23)24)17(10-18(15)26-19)14-4-6-28(3)7-5-14;/h8-10,12,14,21,26H,4-7,13H2,1-3H3;1H/b16-12+;
InChIKeyDAGRMMUFLVSDSZ-CLNHMMGSSA-N
XLogP4.02
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen?
The IUPAC name of (E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen (CID 145211833) is (E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen.
What is the SMILES notation for (E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen?
The canonical SMILES for (E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen is CN(C)/C=C(\C#N)C(=O)c1cc2cc(OCC(F)F)c(C3CCN(C)CC3)cc2[nH]1.[H][H].
What is the InChIKey of (E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen?
The InChIKey is DAGRMMUFLVSDSZ-CLNHMMGSSA-N. The full InChI is InChI=1S/C22H26F2N4O2.H2/c1-27(2)12-16(11-25)22(29)19-8-15-9-20(30-13-21(23)24)17(10-18(15)26-19)14-4-6-28(3)7-5-14;/h8-10,12,14,21,26H,4-7,13H2,1-3H3;1H/b16-12+;.
What are the key properties of (E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen?
(E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen has a molecular weight of 418.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-(2,2-difluoroethoxy)-6-(1-methylpiperidin-4-yl)-1H-indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile;molecular hydrogen is sourced from PubChem (CID 145211833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).