[9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine

C20H16F3N3 — CID 122185833

IUPAC[9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine
SMILESCn1c2ccccc2c2cc(CN)nc(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C20H16F3N3/c1-26-17-5-3-2-4-15(17)16-10-14(11-24)25-18(19(16)26)12-6-8-13(9-7-12)20(21,22)23/h2-10H,11,24H2,1H3
InChIKeyXHWJUCQJRCJSJV-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.87
Rot. Bonds2

About [9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine

[9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine (PubChem CID 122185833) has the molecular formula C20H16F3N3 and a molecular weight of 355.36 g/mol. Its IUPAC name is [9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine.

Molecular Properties

Compound Name[9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine
PubChem CID122185833
Molecular FormulaC20H16F3N3
Molecular Weight355.36 g/mol
Exact Mass355.13
IUPAC Name[9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine
SMILESCn1c2ccccc2c2cc(CN)nc(-c3ccc(C(F)(F)F)cc3)c21
InChIInChI=1S/C20H16F3N3/c1-26-17-5-3-2-4-15(17)16-10-14(11-24)25-18(19(16)26)12-6-8-13(9-7-12)20(21,22)23/h2-10H,11,24H2,1H3
InChIKeyXHWJUCQJRCJSJV-UHFFFAOYSA-N
XLogP4.87
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine?
The IUPAC name of [9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine (CID 122185833) is [9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine.
What is the SMILES notation for [9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine?
The canonical SMILES for [9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine is Cn1c2ccccc2c2cc(CN)nc(-c3ccc(C(F)(F)F)cc3)c21.
What is the InChIKey of [9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine?
The InChIKey is XHWJUCQJRCJSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3/c1-26-17-5-3-2-4-15(17)16-10-14(11-24)25-18(19(16)26)12-6-8-13(9-7-12)20(21,22)23/h2-10H,11,24H2,1H3.
What are the key properties of [9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine?
[9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine has a molecular weight of 355.36 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-methyl-1-[4-(trifluoromethyl)phenyl]pyrido[3,4-b]indol-3-yl]methanamine is sourced from PubChem (CID 122185833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).