9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid

C22H21F4N3O2 — CID 167970444

IUPAC9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESFc1cccc2c3c([nH]c12)CN(C/C=C/c1ccncc1)CCC3.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20FN3.C2HF3O2/c21-18-7-1-5-17-16-6-3-13-24(14-19(16)23-20(17)18)12-2-4-15-8-10-22-11-9-15;3-2(4,5)1(6)7/h1-2,4-5,7-11,23H,3,6,12-14H2;(H,6,7)/b4-2+;
InChIKeyBCAJPSTYOUDYHS-VEELZWTKSA-N
MW435.42 g/mol
LogP4.80
Rot. Bonds3

About 9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid

9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid (PubChem CID 167970444) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is 9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid
PubChem CID167970444
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid
SMILESFc1cccc2c3c([nH]c12)CN(C/C=C/c1ccncc1)CCC3.O=C(O)C(F)(F)F
InChIInChI=1S/C20H20FN3.C2HF3O2/c21-18-7-1-5-17-16-6-3-13-24(14-19(16)23-20(17)18)12-2-4-15-8-10-22-11-9-15;3-2(4,5)1(6)7/h1-2,4-5,7-11,23H,3,6,12-14H2;(H,6,7)/b4-2+;
InChIKeyBCAJPSTYOUDYHS-VEELZWTKSA-N
XLogP4.80
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid (CID 167970444) is 9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid is Fc1cccc2c3c([nH]c12)CN(C/C=C/c1ccncc1)CCC3.O=C(O)C(F)(F)F.
What is the InChIKey of 9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid?
The InChIKey is BCAJPSTYOUDYHS-VEELZWTKSA-N. The full InChI is InChI=1S/C20H20FN3.C2HF3O2/c21-18-7-1-5-17-16-6-3-13-24(14-19(16)23-20(17)18)12-2-4-15-8-10-22-11-9-15;3-2(4,5)1(6)7/h1-2,4-5,7-11,23H,3,6,12-14H2;(H,6,7)/b4-2+;.
What are the key properties of 9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid?
9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid has a molecular weight of 435.42 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-2-[(E)-3-pyridin-4-ylprop-2-enyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167970444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).