(4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C20H17F3N2O2 — CID 2739969

IUPAC(4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O2/c1-27-13-8-6-12(7-9-13)19(26)25-11-10-15-14-4-2-3-5-16(14)24-17(15)18(25)20(21,22)23/h2-9,18,24H,10-11H2,1H3
InChIKeyBQTPANGKDZIFAG-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.48
Rot. Bonds2

About (4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

(4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 2739969) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is (4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID2739969
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name(4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O2/c1-27-13-8-6-12(7-9-13)19(26)25-11-10-15-14-4-2-3-5-16(14)24-17(15)18(25)20(21,22)23/h2-9,18,24H,10-11H2,1H3
InChIKeyBQTPANGKDZIFAG-UHFFFAOYSA-N
XLogP4.48
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 2739969) is (4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2C(F)(F)F)cc1.
What is the InChIKey of (4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is BQTPANGKDZIFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-27-13-8-6-12(7-9-13)19(26)25-11-10-15-14-4-2-3-5-16(14)24-17(15)18(25)20(21,22)23/h2-9,18,24H,10-11H2,1H3.
What are the key properties of (4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 374.36 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 2739969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).