(3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C14H16F2N2 — CID 170727866

IUPAC(3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@H]1Cc2c([nH]c3ccccc23)CN1CC(F)F
InChIInChI=1S/C14H16F2N2/c1-9-6-11-10-4-2-3-5-12(10)17-13(11)7-18(9)8-14(15)16/h2-5,9,14,17H,6-8H2,1H3/t9-/m0/s1
InChIKeyUFSVVWLBHSGBMT-VIFPVBQESA-N
MW250.29 g/mol
LogP3.18
Rot. Bonds2

About (3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole

(3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 170727866) has the molecular formula C14H16F2N2 and a molecular weight of 250.29 g/mol. Its IUPAC name is (3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name(3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID170727866
Molecular FormulaC14H16F2N2
Molecular Weight250.29 g/mol
Exact Mass250.13
IUPAC Name(3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESC[C@H]1Cc2c([nH]c3ccccc23)CN1CC(F)F
InChIInChI=1S/C14H16F2N2/c1-9-6-11-10-4-2-3-5-12(10)17-13(11)7-18(9)8-14(15)16/h2-5,9,14,17H,6-8H2,1H3/t9-/m0/s1
InChIKeyUFSVVWLBHSGBMT-VIFPVBQESA-N
XLogP3.18
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.18
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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Related Compounds

2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;3-thiophen-2-yloxyazetidine
CID 170950695
2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330595
1,1-difluoro-2-(3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanamine
CID 174310707
(3R)-3-methyl-2-(3,3,3-trifluoropropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121427754
ethane;(2R)-2-methyl-3-[(3R)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol;toluene
CID 145102479
1H-indol-2-ylmethanol;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 170951156
(3R)-2-cyclobutyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987704
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
2-(3,5-difluorophenyl)-2,6-diazaspiro[3.3]heptane;ethane;3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 164923628
(3R)-6-fluoro-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987678
3-(3,5-difluorophenoxy)-1-propylazetidine;2-(2,2-dimethylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 145102228
(3R)-7-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987716

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of (3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 170727866) is (3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for (3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for (3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is C[C@H]1Cc2c([nH]c3ccccc23)CN1CC(F)F.
What is the InChIKey of (3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is UFSVVWLBHSGBMT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16F2N2/c1-9-6-11-10-4-2-3-5-12(10)17-13(11)7-18(9)8-14(15)16/h2-5,9,14,17H,6-8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
(3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 250.29 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 170727866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).