6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C17H14ClFN2 — CID 3549735

IUPAC6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C17H14ClFN2/c18-10-5-6-15-13(9-10)11-7-8-20-16(17(11)21-15)12-3-1-2-4-14(12)19/h1-6,9,16,20-21H,7-8H2
InChIKeyLTZBIXNEMCGPQM-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.20
Rot. Bonds1

About 6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3549735) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3549735
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC Name6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESFc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C17H14ClFN2/c18-10-5-6-15-13(9-10)11-7-8-20-16(17(11)21-15)12-3-1-2-4-14(12)19/h1-6,9,16,20-21H,7-8H2
InChIKeyLTZBIXNEMCGPQM-UHFFFAOYSA-N
XLogP4.20
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.20
H-Bond Donors ≤ 52
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 6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3549735) is 6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Fc1ccccc1C1NCCc2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is LTZBIXNEMCGPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c18-10-5-6-15-13(9-10)11-7-8-20-16(17(11)21-15)12-3-1-2-4-14(12)19/h1-6,9,16,20-21H,7-8H2.
What are the key properties of 6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 300.76 g/mol, XLogP of 4.20, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3549735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).