2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine

C20H21F4N3O2 — CID 146385487

IUPAC2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESCOc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCNCC1CCCO1
InChIInChI=1S/C20H21F4N3O2/c1-28-17-10-16-14(9-15(17)21)13-4-5-26-19(20(22,23)24)18(13)27(16)7-6-25-11-12-3-2-8-29-12/h4-5,9-10,12,25H,2-3,6-8,11H2,1H3
InChIKeyXGTQQVHMONLXKX-UHFFFAOYSA-N
MW411.40 g/mol
LogP4.12
Rot. Bonds6

About 2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine

2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine (PubChem CID 146385487) has the molecular formula C20H21F4N3O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is 2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine
PubChem CID146385487
Molecular FormulaC20H21F4N3O2
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC Name2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine
SMILESCOc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCNCC1CCCO1
InChIInChI=1S/C20H21F4N3O2/c1-28-17-10-16-14(9-15(17)21)13-4-5-26-19(20(22,23)24)18(13)27(16)7-6-25-11-12-3-2-8-29-12/h4-5,9-10,12,25H,2-3,6-8,11H2,1H3
InChIKeyXGTQQVHMONLXKX-UHFFFAOYSA-N
XLogP4.12
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine?
The IUPAC name of 2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine (CID 146385487) is 2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine?
The canonical SMILES for 2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine is COc1cc2c(cc1F)c1ccnc(C(F)(F)F)c1n2CCNCC1CCCO1.
What is the InChIKey of 2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine?
The InChIKey is XGTQQVHMONLXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O2/c1-28-17-10-16-14(9-15(17)21)13-4-5-26-19(20(22,23)24)18(13)27(16)7-6-25-11-12-3-2-8-29-12/h4-5,9-10,12,25H,2-3,6-8,11H2,1H3.
What are the key properties of 2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine?
2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine has a molecular weight of 411.40 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]-N-(oxolan-2-ylmethyl)ethanamine is sourced from PubChem (CID 146385487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).