(3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C16H20F2N2 — CID 154987716

IUPAC(3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3cc(F)ccc23)CN1CC(C)(C)F
InChIInChI=1S/C16H20F2N2/c1-10-6-13-12-5-4-11(17)7-14(12)19-15(13)8-20(10)9-16(2,3)18/h4-5,7,10,19H,6,8-9H2,1-3H3/t10-/m1/s1
InChIKeyBFIJGKIXBAIKNS-SNVBAGLBSA-N
MW278.35 g/mol
LogP3.80
Rot. Bonds2

About (3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 154987716) has the molecular formula C16H20F2N2 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID154987716
Molecular FormulaC16H20F2N2
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3cc(F)ccc23)CN1CC(C)(C)F
InChIInChI=1S/C16H20F2N2/c1-10-6-13-12-5-4-11(17)7-14(12)19-15(13)8-20(10)9-16(2,3)18/h4-5,7,10,19H,6,8-9H2,1-3H3/t10-/m1/s1
InChIKeyBFIJGKIXBAIKNS-SNVBAGLBSA-N
XLogP3.80
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

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Related Compounds

(2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol
CID 166691871
2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330595
(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987678
(3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145102451
(3R)-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987666
1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine
CID 174310707
2-(3,5-difluorophenyl)-2,7-diazaspiro[3.4]octane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164923426
8-(3,5-difluorophenyl)-2,8-diazaspiro[4.5]decane;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164923601
3-(3,5-difluorophenoxy)-1-(4-fluorobutyl)azetidine;(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145102207
2-[(3-fluoroazetidin-1-yl)methyl]-1H-indole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170951137
(3R)-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121427754
5-(azetidin-3-yloxy)-1,3-thiazole;2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170950632

Frequently Asked Questions

What is the IUPAC name of (3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 154987716) is (3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3cc(F)ccc23)CN1CC(C)(C)F.
What is the InChIKey of (3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is BFIJGKIXBAIKNS-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20F2N2/c1-10-6-13-12-5-4-11(17)7-14(12)19-15(13)8-20(10)9-16(2,3)18/h4-5,7,10,19H,6,8-9H2,1-3H3/t10-/m1/s1.
What are the key properties of (3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 278.35 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 154987716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).