1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C19H15BrF4N2 — CID 134225741

IUPAC1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFc1cc(Br)cc(F)c1C1c2[nH]c3ccccc3c2CCN1CC(F)F
InChIInChI=1S/C19H15BrF4N2/c20-10-7-13(21)17(14(22)8-10)19-18-12(5-6-26(19)9-16(23)24)11-3-1-2-4-15(11)25-18/h1-4,7-8,16,19,25H,5-6,9H2
InChIKeyZAWNDDNSQSWJPA-UHFFFAOYSA-N
MW427.24 g/mol
LogP5.42
Rot. Bonds3

About 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 134225741) has the molecular formula C19H15BrF4N2 and a molecular weight of 427.24 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID134225741
Molecular FormulaC19H15BrF4N2
Molecular Weight427.24 g/mol
Exact Mass426.04
IUPAC Name1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESFc1cc(Br)cc(F)c1C1c2[nH]c3ccccc3c2CCN1CC(F)F
InChIInChI=1S/C19H15BrF4N2/c20-10-7-13(21)17(14(22)8-10)19-18-12(5-6-26(19)9-16(23)24)11-3-1-2-4-15(11)25-18/h1-4,7-8,16,19,25H,5-6,9H2
InChIKeyZAWNDDNSQSWJPA-UHFFFAOYSA-N
XLogP5.42
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.24
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 134225741) is 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is Fc1cc(Br)cc(F)c1C1c2[nH]c3ccccc3c2CCN1CC(F)F.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is ZAWNDDNSQSWJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF4N2/c20-10-7-13(21)17(14(22)8-10)19-18-12(5-6-26(19)9-16(23)24)11-3-1-2-4-15(11)25-18/h1-4,7-8,16,19,25H,5-6,9H2.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 427.24 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)-2-(2,2-difluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 134225741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).