[3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline

C22H20F3N3O — CID 156720608

IUPAC[3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline
SMILESNc1c[nH]c2ccc(-c3cccc(CO)c3)cc12.Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14N2O.C7H6F3N/c16-14-8-17-15-5-4-12(7-13(14)15)11-3-1-2-10(6-11)9-18;8-7(9,10)5-1-3-6(11)4-2-5/h1-8,17-18H,9,16H2;1-4H,11H2
InChIKeyDIGLSKIPOFBIEH-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.20
Rot. Bonds2

About [3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline

[3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline (PubChem CID 156720608) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is [3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name[3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline
PubChem CID156720608
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name[3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline
SMILESNc1c[nH]c2ccc(-c3cccc(CO)c3)cc12.Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H14N2O.C7H6F3N/c16-14-8-17-15-5-4-12(7-13(14)15)11-3-1-2-10(6-11)9-18;8-7(9,10)5-1-3-6(11)4-2-5/h1-8,17-18H,9,16H2;1-4H,11H2
InChIKeyDIGLSKIPOFBIEH-UHFFFAOYSA-N
XLogP5.20
TPSA88.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline?
The IUPAC name of [3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline (CID 156720608) is [3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline.
What is the SMILES notation for [3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline?
The canonical SMILES for [3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline is Nc1c[nH]c2ccc(-c3cccc(CO)c3)cc12.Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline?
The InChIKey is DIGLSKIPOFBIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O.C7H6F3N/c16-14-8-17-15-5-4-12(7-13(14)15)11-3-1-2-10(6-11)9-18;8-7(9,10)5-1-3-6(11)4-2-5/h1-8,17-18H,9,16H2;1-4H,11H2.
What are the key properties of [3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline?
[3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline has a molecular weight of 399.42 g/mol, XLogP of 5.20, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-amino-1H-indol-5-yl)phenyl]methanol;4-(trifluoromethyl)aniline is sourced from PubChem (CID 156720608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).