6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride

C11H11Cl2FN2 — CID 146381956

IUPAC6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
SMILESCl.Fc1cc(Cl)cc2c3c([nH]c12)CNCC3
InChIInChI=1S/C11H10ClFN2.ClH/c12-6-3-8-7-1-2-14-5-10(7)15-11(8)9(13)4-6;/h3-4,14-15H,1-2,5H2;1H
InChIKeyJZBBVBMOGAAXKS-UHFFFAOYSA-N
MW261.13 g/mol
LogP3.03
Rot. Bonds

About 6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride

6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (PubChem CID 146381956) has the molecular formula C11H11Cl2FN2 and a molecular weight of 261.13 g/mol. Its IUPAC name is 6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.

Molecular Properties

Compound Name6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
PubChem CID146381956
Molecular FormulaC11H11Cl2FN2
Molecular Weight261.13 g/mol
Exact Mass260.03
IUPAC Name6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
SMILESCl.Fc1cc(Cl)cc2c3c([nH]c12)CNCC3
InChIInChI=1S/C11H10ClFN2.ClH/c12-6-3-8-7-1-2-14-5-10(7)15-11(8)9(13)4-6;/h3-4,14-15H,1-2,5H2;1H
InChIKeyJZBBVBMOGAAXKS-UHFFFAOYSA-N
XLogP3.03
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 53.03
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-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
The IUPAC name of 6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride (CID 146381956) is 6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride.
What is the SMILES notation for 6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
The canonical SMILES for 6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is Cl.Fc1cc(Cl)cc2c3c([nH]c12)CNCC3.
What is the InChIKey of 6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
The InChIKey is JZBBVBMOGAAXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2.ClH/c12-6-3-8-7-1-2-14-5-10(7)15-11(8)9(13)4-6;/h3-4,14-15H,1-2,5H2;1H.
What are the key properties of 6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride?
6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride has a molecular weight of 261.13 g/mol, XLogP of 3.03, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride is sourced from PubChem (CID 146381956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).