3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide

C18H13F3N4O — CID 158760093

IUPAC3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC2=Nc3cc(C#N)c(C(F)(F)F)cc3C2)c1
InChIInChI=1S/C18H13F3N4O/c1-23-17(26)10-3-2-4-13(5-10)24-16-8-11-6-14(18(19,20)21)12(9-22)7-15(11)25-16/h2-7H,8H2,1H3,(H,23,26)(H,24,25)
InChIKeyARPPWIWDUYQTAW-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.63
Rot. Bonds2

About 3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide

3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide (PubChem CID 158760093) has the molecular formula C18H13F3N4O and a molecular weight of 358.32 g/mol. Its IUPAC name is 3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide
PubChem CID158760093
Molecular FormulaC18H13F3N4O
Molecular Weight358.32 g/mol
Exact Mass358.10
IUPAC Name3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC2=Nc3cc(C#N)c(C(F)(F)F)cc3C2)c1
InChIInChI=1S/C18H13F3N4O/c1-23-17(26)10-3-2-4-13(5-10)24-16-8-11-6-14(18(19,20)21)12(9-22)7-15(11)25-16/h2-7H,8H2,1H3,(H,23,26)(H,24,25)
InChIKeyARPPWIWDUYQTAW-UHFFFAOYSA-N
XLogP3.63
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide (CID 158760093) is 3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(NC2=Nc3cc(C#N)c(C(F)(F)F)cc3C2)c1.
What is the InChIKey of 3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide?
The InChIKey is ARPPWIWDUYQTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O/c1-23-17(26)10-3-2-4-13(5-10)24-16-8-11-6-14(18(19,20)21)12(9-22)7-15(11)25-16/h2-7H,8H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide?
3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide has a molecular weight of 358.32 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-cyano-5-(trifluoromethyl)-3H-indol-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 158760093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).