(1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C13H15FN2 — CID 124706683

IUPAC(1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](C)N1
InChIInChI=1S/C13H15FN2/c1-7-5-11-10-6-9(14)3-4-12(10)16-13(11)8(2)15-7/h3-4,6-8,15-16H,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyZDRZZGDCHHGNLU-SFYZADRCSA-N
MW218.28 g/mol
LogP2.90
Rot. Bonds

About (1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 124706683) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is (1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID124706683
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name(1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](C)N1
InChIInChI=1S/C13H15FN2/c1-7-5-11-10-6-9(14)3-4-12(10)16-13(11)8(2)15-7/h3-4,6-8,15-16H,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyZDRZZGDCHHGNLU-SFYZADRCSA-N
XLogP2.90
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Related Compounds

(1R,3S)-1,3-dimethyl-6-methylsulfanyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 125482199
(1S,3S)-6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 125482234
(1R,3R)-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 670862
formic acid;methanol;6-methoxy-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 142993285
(2R)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazol-2-amine
CID 86330440
6-methoxy-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 84638099
(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987678
5-fluoro-2-methyl-3-(2-methylimidazolidin-2-yl)-1H-indole
CID 56975227
9-fluoro-3,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-one
CID 101098380
(7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl) acetate
CID 91605259
(3S)-6-fluoro-2,3,4,9-tetrahydro-1H-carbazole-3-carbaldehyde
CID 97104269
6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4674069

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 124706683) is (1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](C)N1.
What is the InChIKey of (1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is ZDRZZGDCHHGNLU-SFYZADRCSA-N. The full InChI is InChI=1S/C13H15FN2/c1-7-5-11-10-6-9(14)3-4-12(10)16-13(11)8(2)15-7/h3-4,6-8,15-16H,5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 218.28 g/mol, XLogP of 2.90, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-6-fluoro-1,3-dimethyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 124706683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).