(E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one

C18H22FN3O — CID 154872118

IUPAC(E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C18H22FN3O/c1-21(2)9-4-6-18(23)22-10-3-5-16-15(12-22)14-11-13(19)7-8-17(14)20-16/h4,6-8,11,20H,3,5,9-10,12H2,1-2H3/b6-4+
InChIKeyOKGLKSQNRUTUAT-GQCTYLIASA-N
MW315.39 g/mol
LogP2.70
Rot. Bonds3

About (E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one

(E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one (PubChem CID 154872118) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one
PubChem CID154872118
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name(E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCCc2[nH]c3ccc(F)cc3c2C1
InChIInChI=1S/C18H22FN3O/c1-21(2)9-4-6-18(23)22-10-3-5-16-15(12-22)14-11-13(19)7-8-17(14)20-16/h4,6-8,11,20H,3,5,9-10,12H2,1-2H3/b6-4+
InChIKeyOKGLKSQNRUTUAT-GQCTYLIASA-N
XLogP2.70
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one (CID 154872118) is (E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCCc2[nH]c3ccc(F)cc3c2C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one?
The InChIKey is OKGLKSQNRUTUAT-GQCTYLIASA-N. The full InChI is InChI=1S/C18H22FN3O/c1-21(2)9-4-6-18(23)22-10-3-5-16-15(12-22)14-11-13(19)7-8-17(14)20-16/h4,6-8,11,20H,3,5,9-10,12H2,1-2H3/b6-4+.
What are the key properties of (E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one?
(E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one has a molecular weight of 315.39 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-(9-fluoro-3,4,5,6-tetrahydro-1H-azepino[4,3-b]indol-2-yl)but-2-en-1-one is sourced from PubChem (CID 154872118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).