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

C26H21F3N2O2 — CID 155549450

IUPAC(4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H21F3N2O2/c1-33-19-12-8-17(9-13-19)25(32)31-15-14-21-20-4-2-3-5-22(20)30-23(21)24(31)16-6-10-18(11-7-16)26(27,28)29/h2-13,24,30H,14-15H2,1H3
InChIKeyNPJYCDNFRPNSQU-UHFFFAOYSA-N
MW450.46 g/mol
LogP5.98
Rot. Bonds3

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

(4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 155549450) has the molecular formula C26H21F3N2O2 and a molecular weight of 450.46 g/mol. Its IUPAC name is (4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID155549450
Molecular FormulaC26H21F3N2O2
Molecular Weight450.46 g/mol
Exact Mass450.16
IUPAC Name(4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H21F3N2O2/c1-33-19-12-8-17(9-13-19)25(32)31-15-14-21-20-4-2-3-5-22(20)30-23(21)24(31)16-6-10-18(11-7-16)26(27,28)29/h2-13,24,30H,14-15H2,1H3
InChIKeyNPJYCDNFRPNSQU-UHFFFAOYSA-N
XLogP5.98
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.98
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-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 155549450) is (4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is NPJYCDNFRPNSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O2/c1-33-19-12-8-17(9-13-19)25(32)31-15-14-21-20-4-2-3-5-22(20)30-23(21)24(31)16-6-10-18(11-7-16)26(27,28)29/h2-13,24,30H,14-15H2,1H3.
What are the key properties of (4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
(4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 450.46 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[1-[4-(trifluoromethyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 155549450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).