(2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol

C16H20F2N2O — CID 166691871

IUPAC(2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3cc(F)ccc23)CN1C[C@@](C)(F)CO
InChIInChI=1S/C16H20F2N2O/c1-10-5-13-12-4-3-11(17)6-14(12)19-15(13)7-20(10)8-16(2,18)9-21/h3-4,6,10,19,21H,5,7-9H2,1-2H3/t10-,16-/m1/s1
InChIKeyBOIYMBKAVFETLW-QLJPJBMISA-N
MW294.34 g/mol
LogP2.77
Rot. Bonds3

About (2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol

(2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol (PubChem CID 166691871) has the molecular formula C16H20F2N2O and a molecular weight of 294.34 g/mol. Its IUPAC name is (2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol
PubChem CID166691871
Molecular FormulaC16H20F2N2O
Molecular Weight294.34 g/mol
Exact Mass294.15
IUPAC Name(2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol
SMILESC[C@@H]1Cc2c([nH]c3cc(F)ccc23)CN1C[C@@](C)(F)CO
InChIInChI=1S/C16H20F2N2O/c1-10-5-13-12-4-3-11(17)6-14(12)19-15(13)7-20(10)8-16(2,18)9-21/h3-4,6,10,19,21H,5,7-9H2,1-2H3/t10-,16-/m1/s1
InChIKeyBOIYMBKAVFETLW-QLJPJBMISA-N
XLogP2.77
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol?
The IUPAC name of (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) is (2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol.
What is the SMILES notation for (2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol?
The canonical SMILES for (2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol is C[C@@H]1Cc2c([nH]c3cc(F)ccc23)CN1C[C@@](C)(F)CO.
What is the InChIKey of (2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol?
The InChIKey is BOIYMBKAVFETLW-QLJPJBMISA-N. The full InChI is InChI=1S/C16H20F2N2O/c1-10-5-13-12-4-3-11(17)6-14(12)19-15(13)7-20(10)8-16(2,18)9-21/h3-4,6,10,19,21H,5,7-9H2,1-2H3/t10-,16-/m1/s1.
What are the key properties of (2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol?
(2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol has a molecular weight of 294.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-fluoro-3-[(3R)-7-fluoro-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 166691871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).