7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole

C19H21F3N4O — CID 90460040

IUPAC7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole
SMILESCOc1ccc2c3ccnc(C(F)(F)F)c3n(CCN3CCNCC3)c2c1
InChIInChI=1S/C19H21F3N4O/c1-27-13-2-3-14-15-4-5-24-18(19(20,21)22)17(15)26(16(14)12-13)11-10-25-8-6-23-7-9-25/h2-5,12,23H,6-11H2,1H3
InChIKeyWBJKOZLAKPYTKT-UHFFFAOYSA-N
MW378.40 g/mol
LogP3.12
Rot. Bonds4

About 7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole

7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole (PubChem CID 90460040) has the molecular formula C19H21F3N4O and a molecular weight of 378.40 g/mol. Its IUPAC name is 7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole.

Molecular Properties

Compound Name7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole
PubChem CID90460040
Molecular FormulaC19H21F3N4O
Molecular Weight378.40 g/mol
Exact Mass378.17
IUPAC Name7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole
SMILESCOc1ccc2c3ccnc(C(F)(F)F)c3n(CCN3CCNCC3)c2c1
InChIInChI=1S/C19H21F3N4O/c1-27-13-2-3-14-15-4-5-24-18(19(20,21)22)17(15)26(16(14)12-13)11-10-25-8-6-23-7-9-25/h2-5,12,23H,6-11H2,1H3
InChIKeyWBJKOZLAKPYTKT-UHFFFAOYSA-N
XLogP3.12
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole?
The IUPAC name of 7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole (CID 90460040) is 7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole.
What is the SMILES notation for 7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole?
The canonical SMILES for 7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole is COc1ccc2c3ccnc(C(F)(F)F)c3n(CCN3CCNCC3)c2c1.
What is the InChIKey of 7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole?
The InChIKey is WBJKOZLAKPYTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O/c1-27-13-2-3-14-15-4-5-24-18(19(20,21)22)17(15)26(16(14)12-13)11-10-25-8-6-23-7-9-25/h2-5,12,23H,6-11H2,1H3.
What are the key properties of 7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole?
7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole has a molecular weight of 378.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-9-(2-piperazin-1-ylethyl)-1-(trifluoromethyl)pyrido[3,4-b]indole is sourced from PubChem (CID 90460040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).