1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C19H16BrF3N2 — CID 134225917

IUPAC1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFc1cc(Br)ccc1C1c2[nH]c3ccccc3c2CCN1CC(F)F
InChIInChI=1S/C19H16BrF3N2/c20-11-5-6-14(15(21)9-11)19-18-13(7-8-25(19)10-17(22)23)12-3-1-2-4-16(12)24-18/h1-6,9,17,19,24H,7-8,10H2
InChIKeyJJYXATMHVBUZQR-UHFFFAOYSA-N
MW409.25 g/mol
LogP5.28
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 134225917) has the molecular formula C19H16BrF3N2 and a molecular weight of 409.25 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID134225917
Molecular FormulaC19H16BrF3N2
Molecular Weight409.25 g/mol
Exact Mass408.04
IUPAC Name1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFc1cc(Br)ccc1C1c2[nH]c3ccccc3c2CCN1CC(F)F
InChIInChI=1S/C19H16BrF3N2/c20-11-5-6-14(15(21)9-11)19-18-13(7-8-25(19)10-17(22)23)12-3-1-2-4-16(12)24-18/h1-6,9,17,19,24H,7-8,10H2
InChIKeyJJYXATMHVBUZQR-UHFFFAOYSA-N
XLogP5.28
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.25
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole 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 1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 134225917) is 1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is Fc1cc(Br)ccc1C1c2[nH]c3ccccc3c2CCN1CC(F)F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is JJYXATMHVBUZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF3N2/c20-11-5-6-14(15(21)9-11)19-18-13(7-8-25(19)10-17(22)23)12-3-1-2-4-16(12)24-18/h1-6,9,17,19,24H,7-8,10H2.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 409.25 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 134225917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).