5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide

C22H20F3N3O3 — CID 54580117

IUPAC5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESCC(O)CCNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O3/c1-14(29)7-8-27-21(30)20-11-17-9-15(12-26)5-6-19(17)28(20)13-16-3-2-4-18(10-16)31-22(23,24)25/h2-6,9-11,14,29H,7-8,13H2,1H3,(H,27,30)
InChIKeyNJHFERUHLBEMGP-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.96
Rot. Bonds7

About 5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide

5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (PubChem CID 54580117) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is 5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
PubChem CID54580117
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide
SMILESCC(O)CCNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C22H20F3N3O3/c1-14(29)7-8-27-21(30)20-11-17-9-15(12-26)5-6-19(17)28(20)13-16-3-2-4-18(10-16)31-22(23,24)25/h2-6,9-11,14,29H,7-8,13H2,1H3,(H,27,30)
InChIKeyNJHFERUHLBEMGP-UHFFFAOYSA-N
XLogP3.96
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide (CID 54580117) is 5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is CC(O)CCNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
The InChIKey is NJHFERUHLBEMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-14(29)7-8-27-21(30)20-11-17-9-15(12-26)5-6-19(17)28(20)13-16-3-2-4-18(10-16)31-22(23,24)25/h2-6,9-11,14,29H,7-8,13H2,1H3,(H,27,30).
What are the key properties of 5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide?
5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide has a molecular weight of 431.41 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(3-hydroxybutyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]indole-2-carboxamide is sourced from PubChem (CID 54580117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).