(3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C16H20F2N2 — CID 145102451

IUPAC(3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3c(F)cccc23)CN1CC(C)(C)F
InChIInChI=1S/C16H20F2N2/c1-10-7-12-11-5-4-6-13(17)15(11)19-14(12)8-20(10)9-16(2,3)18/h4-6,10,19H,7-9H2,1-3H3/t10-/m1/s1
InChIKeyRTIOHNNNCPREQC-SNVBAGLBSA-N
MW278.35 g/mol
LogP3.80
Rot. Bonds2

About (3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 145102451) has the molecular formula C16H20F2N2 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID145102451
Molecular FormulaC16H20F2N2
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@@H]1Cc2c([nH]c3c(F)cccc23)CN1CC(C)(C)F
InChIInChI=1S/C16H20F2N2/c1-10-7-12-11-5-4-6-13(17)15(11)19-14(12)8-20(10)9-16(2,3)18/h4-6,10,19H,7-9H2,1-3H3/t10-/m1/s1
InChIKeyRTIOHNNNCPREQC-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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 145102451) is (3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@@H]1Cc2c([nH]c3c(F)cccc23)CN1CC(C)(C)F.
What is the InChIKey of (3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is RTIOHNNNCPREQC-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20F2N2/c1-10-7-12-11-5-4-6-13(17)15(11)19-14(12)8-20(10)9-16(2,3)18/h4-6,10,19H,7-9H2,1-3H3/t10-/m1/s1.
What are the key properties of (3R)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(3R)-8-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)-8-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 145102451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).