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

C16H18FN3O — CID 90460114

IUPAC9-[2-(dimethylamino)ethyl]-3-(fluoromethyl)-2H-pyrido[3,4-b]indol-7-one
SMILESCN(C)CCn1c2c[nH]c(CF)cc2c2ccc(=O)cc21
InChIInChI=1S/C16H18FN3O/c1-19(2)5-6-20-15-8-12(21)3-4-13(15)14-7-11(9-17)18-10-16(14)20/h3-4,7-8,10,18H,5-6,9H2,1-2H3
InChIKeyIIQHQHTXEZMPSQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.51
Rot. Bonds4

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

9-[2-(dimethylamino)ethyl]-3-(fluoromethyl)-2H-pyrido[3,4-b]indol-7-one (PubChem CID 90460114) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethyl]-3-(fluoromethyl)-2H-pyrido[3,4-b]indol-7-one.

Molecular Properties

Compound Name9-[2-(dimethylamino)ethyl]-3-(fluoromethyl)-2H-pyrido[3,4-b]indol-7-one
PubChem CID90460114
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name9-[2-(dimethylamino)ethyl]-3-(fluoromethyl)-2H-pyrido[3,4-b]indol-7-one
SMILESCN(C)CCn1c2c[nH]c(CF)cc2c2ccc(=O)cc21
InChIInChI=1S/C16H18FN3O/c1-19(2)5-6-20-15-8-12(21)3-4-13(15)14-7-11(9-17)18-10-16(14)20/h3-4,7-8,10,18H,5-6,9H2,1-2H3
InChIKeyIIQHQHTXEZMPSQ-UHFFFAOYSA-N
XLogP2.51
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.51
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]-3-(fluoromethyl)-2H-pyrido[3,4-b]indol-7-one?
The IUPAC name of 9-[2-(dimethylamino)ethyl]-3-(fluoromethyl)-2H-pyrido[3,4-b]indol-7-one (CID 90460114) is 9-[2-(dimethylamino)ethyl]-3-(fluoromethyl)-2H-pyrido[3,4-b]indol-7-one.
What is the SMILES notation for 9-[2-(dimethylamino)ethyl]-3-(fluoromethyl)-2H-pyrido[3,4-b]indol-7-one?
The canonical SMILES for 9-[2-(dimethylamino)ethyl]-3-(fluoromethyl)-2H-pyrido[3,4-b]indol-7-one is CN(C)CCn1c2c[nH]c(CF)cc2c2ccc(=O)cc21.
What is the InChIKey of 9-[2-(dimethylamino)ethyl]-3-(fluoromethyl)-2H-pyrido[3,4-b]indol-7-one?
The InChIKey is IIQHQHTXEZMPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-19(2)5-6-20-15-8-12(21)3-4-13(15)14-7-11(9-17)18-10-16(14)20/h3-4,7-8,10,18H,5-6,9H2,1-2H3.
What are the key properties of 9-[2-(dimethylamino)ethyl]-3-(fluoromethyl)-2H-pyrido[3,4-b]indol-7-one?
9-[2-(dimethylamino)ethyl]-3-(fluoromethyl)-2H-pyrido[3,4-b]indol-7-one has a molecular weight of 287.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)ethyl]-3-(fluoromethyl)-2H-pyrido[3,4-b]indol-7-one is sourced from PubChem (CID 90460114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).