ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

C21H37FN2 — CID 156709486

IUPACethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC.CC.CC.CC(C)(F)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C15H19FN2.3C2H6/c1-15(2,16)10-18-8-7-12-11-5-3-4-6-13(11)17-14(12)9-18;3*1-2/h3-6,17H,7-10H2,1-2H3;3*1-2H3
InChIKeyLHHZQZKOLITRBR-UHFFFAOYSA-N
MW336.54 g/mol
LogP6.35
Rot. Bonds2

About ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole

ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 156709486) has the molecular formula C21H37FN2 and a molecular weight of 336.54 g/mol. Its IUPAC name is ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Nameethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID156709486
Molecular FormulaC21H37FN2
Molecular Weight336.54 g/mol
Exact Mass336.29
IUPAC Nameethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCC.CC.CC.CC(C)(F)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C15H19FN2.3C2H6/c1-15(2,16)10-18-8-7-12-11-5-3-4-6-13(11)17-14(12)9-18;3*1-2/h3-6,17H,7-10H2,1-2H3;3*1-2H3
InChIKeyLHHZQZKOLITRBR-UHFFFAOYSA-N
XLogP6.35
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 56.35
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-fluoro-2-methyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol
CID 156709538
2-(piperidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 22154185
2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 130330595
2-[(3-chlorophenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 766064
N-methyl-N-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)acetamide
CID 130265518
N-tert-butyl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanimine
CID 14105650
2-[(3-methylthiophen-2-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 40514091
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-amine
CID 118402613
2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen
CID 143420706
1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
CID 18621486
ethane;1,3,4,5-tetrahydropyrido[4,3-b]indol-2-ylphosphane
CID 91258224
1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 95218444

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 156709486) is ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is CC.CC.CC.CC(C)(F)CN1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is LHHZQZKOLITRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2.3C2H6/c1-15(2,16)10-18-8-7-12-11-5-3-4-6-13(11)17-14(12)9-18;3*1-2/h3-6,17H,7-10H2,1-2H3;3*1-2H3.
What are the key properties of ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole?
ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 336.54 g/mol, XLogP of 6.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 156709486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).