9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one

C16H16F3N3O — CID 90459235

IUPAC9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one
SMILESCN(C)CCn1c2cc(=O)ccc2c2cc[nH]c(C(F)(F)F)c21
InChIInChI=1S/C16H16F3N3O/c1-21(2)7-8-22-13-9-10(23)3-4-11(13)12-5-6-20-15(14(12)22)16(17,18)19/h3-6,9,20H,7-8H2,1-2H3
InChIKeyOSVDVBJNZDYTNY-UHFFFAOYSA-N
MW323.32 g/mol
LogP3.06
Rot. Bonds3

About 9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one

9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one (PubChem CID 90459235) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one.

Molecular Properties

Compound Name9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one
PubChem CID90459235
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one
SMILESCN(C)CCn1c2cc(=O)ccc2c2cc[nH]c(C(F)(F)F)c21
InChIInChI=1S/C16H16F3N3O/c1-21(2)7-8-22-13-9-10(23)3-4-11(13)12-5-6-20-15(14(12)22)16(17,18)19/h3-6,9,20H,7-8H2,1-2H3
InChIKeyOSVDVBJNZDYTNY-UHFFFAOYSA-N
XLogP3.06
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one?
The IUPAC name of 9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one (CID 90459235) is 9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one.
What is the SMILES notation for 9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one?
The canonical SMILES for 9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one is CN(C)CCn1c2cc(=O)ccc2c2cc[nH]c(C(F)(F)F)c21.
What is the InChIKey of 9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one?
The InChIKey is OSVDVBJNZDYTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-21(2)7-8-22-13-9-10(23)3-4-11(13)12-5-6-20-15(14(12)22)16(17,18)19/h3-6,9,20H,7-8H2,1-2H3.
What are the key properties of 9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one?
9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one has a molecular weight of 323.32 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)ethyl]-1-(trifluoromethyl)-2H-pyrido[3,4-b]indol-7-one is sourced from PubChem (CID 90459235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).