2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide

C13H8F3N3O — CID 13450923

IUPAC2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide
SMILESO=C(Nc1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)12(20)19-11-5-8-7-3-1-2-4-9(7)18-10(8)6-17-11/h1-6,18H,(H,17,19,20)
InChIKeyVCCXHEBSDWIOJG-UHFFFAOYSA-N
MW279.22 g/mol
LogP3.22
Rot. Bonds1

About 2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide

2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide (PubChem CID 13450923) has the molecular formula C13H8F3N3O and a molecular weight of 279.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide
PubChem CID13450923
Molecular FormulaC13H8F3N3O
Molecular Weight279.22 g/mol
Exact Mass279.06
IUPAC Name2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide
SMILESO=C(Nc1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)12(20)19-11-5-8-7-3-1-2-4-9(7)18-10(8)6-17-11/h1-6,18H,(H,17,19,20)
InChIKeyVCCXHEBSDWIOJG-UHFFFAOYSA-N
XLogP3.22
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide?
The IUPAC name of 2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide (CID 13450923) is 2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide is O=C(Nc1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide?
The InChIKey is VCCXHEBSDWIOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O/c14-13(15,16)12(20)19-11-5-8-7-3-1-2-4-9(7)18-10(8)6-17-11/h1-6,18H,(H,17,19,20).
What are the key properties of 2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide?
2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide has a molecular weight of 279.22 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-(9H-pyrido[3,4-b]indol-3-yl)acetamide is sourced from PubChem (CID 13450923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).