4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine

C17H18F3N3O — CID 54613080

IUPAC4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine
SMILESCOc1ccc2c3ccnc(C(F)(F)F)c3n(CCCCN)c2c1
InChIInChI=1S/C17H18F3N3O/c1-24-11-4-5-12-13-6-8-22-16(17(18,19)20)15(13)23(14(12)10-11)9-3-2-7-21/h4-6,8,10H,2-3,7,9,21H2,1H3
InChIKeyJVBWXORXTBDUMH-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.96
Rot. Bonds5

About 4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine

4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine (PubChem CID 54613080) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine.

Molecular Properties

Compound Name4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine
PubChem CID54613080
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine
SMILESCOc1ccc2c3ccnc(C(F)(F)F)c3n(CCCCN)c2c1
InChIInChI=1S/C17H18F3N3O/c1-24-11-4-5-12-13-6-8-22-16(17(18,19)20)15(13)23(14(12)10-11)9-3-2-7-21/h4-6,8,10H,2-3,7,9,21H2,1H3
InChIKeyJVBWXORXTBDUMH-UHFFFAOYSA-N
XLogP3.96
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine?
The IUPAC name of 4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine (CID 54613080) is 4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine.
What is the SMILES notation for 4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine?
The canonical SMILES for 4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine is COc1ccc2c3ccnc(C(F)(F)F)c3n(CCCCN)c2c1.
What is the InChIKey of 4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine?
The InChIKey is JVBWXORXTBDUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-24-11-4-5-12-13-6-8-22-16(17(18,19)20)15(13)23(14(12)10-11)9-3-2-7-21/h4-6,8,10H,2-3,7,9,21H2,1H3.
What are the key properties of 4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine?
4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine has a molecular weight of 337.35 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methoxy-1-(trifluoromethyl)pyrido[3,4-b]indol-9-yl]butan-1-amine is sourced from PubChem (CID 54613080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).