3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C14H10F3N3O — CID 174525243

IUPAC3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESNc1c[nH]c(C=C2C(=O)Nc3ccccc32)c1C(F)(F)F
InChIInChI=1S/C14H10F3N3O/c15-14(16,17)12-9(18)6-19-11(12)5-8-7-3-1-2-4-10(7)20-13(8)21/h1-6,19H,18H2,(H,20,21)
InChIKeyIASYZSNLUNAYOH-UHFFFAOYSA-N
MW293.25 g/mol
LogP3.11
Rot. Bonds1

About 3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 174525243) has the molecular formula C14H10F3N3O and a molecular weight of 293.25 g/mol. Its IUPAC name is 3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID174525243
Molecular FormulaC14H10F3N3O
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC Name3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESNc1c[nH]c(C=C2C(=O)Nc3ccccc32)c1C(F)(F)F
InChIInChI=1S/C14H10F3N3O/c15-14(16,17)12-9(18)6-19-11(12)5-8-7-3-1-2-4-10(7)20-13(8)21/h1-6,19H,18H2,(H,20,21)
InChIKeyIASYZSNLUNAYOH-UHFFFAOYSA-N
XLogP3.11
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of 3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 174525243) is 3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for 3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Nc1c[nH]c(C=C2C(=O)Nc3ccccc32)c1C(F)(F)F.
What is the InChIKey of 3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is IASYZSNLUNAYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O/c15-14(16,17)12-9(18)6-19-11(12)5-8-7-3-1-2-4-10(7)20-13(8)21/h1-6,19H,18H2,(H,20,21).
What are the key properties of 3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 293.25 g/mol, XLogP of 3.11, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 174525243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).