(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one

C28H19F3N6O — CID 25064048

IUPAC(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one
SMILESO=C1Nc2cc(Nc3cccc(-c4n[nH]c(-c5ccc(C(F)(F)F)cc5)n4)c3)ccc2/C1=C/c1ccc[nH]1
InChIInChI=1S/C28H19F3N6O/c29-28(30,31)18-8-6-16(7-9-18)25-35-26(37-36-25)17-3-1-4-20(13-17)33-21-10-11-22-23(14-19-5-2-12-32-19)27(38)34-24(22)15-21/h1-15,32-33H,(H,34,38)(H,35,36,37)/b23-14-
InChIKeyVKNTYCZHYYPMTA-UCQKPKSFSA-N
MW512.50 g/mol
LogP6.72
Rot. Bonds5

About (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one

(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one (PubChem CID 25064048) has the molecular formula C28H19F3N6O and a molecular weight of 512.50 g/mol. Its IUPAC name is (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one
PubChem CID25064048
Molecular FormulaC28H19F3N6O
Molecular Weight512.50 g/mol
Exact Mass512.16
IUPAC Name(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one
SMILESO=C1Nc2cc(Nc3cccc(-c4n[nH]c(-c5ccc(C(F)(F)F)cc5)n4)c3)ccc2/C1=C/c1ccc[nH]1
InChIInChI=1S/C28H19F3N6O/c29-28(30,31)18-8-6-16(7-9-18)25-35-26(37-36-25)17-3-1-4-20(13-17)33-21-10-11-22-23(14-19-5-2-12-32-19)27(38)34-24(22)15-21/h1-15,32-33H,(H,34,38)(H,35,36,37)/b23-14-
InChIKeyVKNTYCZHYYPMTA-UCQKPKSFSA-N
XLogP6.72
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.50
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one?
The IUPAC name of (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one (CID 25064048) is (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one is O=C1Nc2cc(Nc3cccc(-c4n[nH]c(-c5ccc(C(F)(F)F)cc5)n4)c3)ccc2/C1=C/c1ccc[nH]1.
What is the InChIKey of (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one?
The InChIKey is VKNTYCZHYYPMTA-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H19F3N6O/c29-28(30,31)18-8-6-16(7-9-18)25-35-26(37-36-25)17-3-1-4-20(13-17)33-21-10-11-22-23(14-19-5-2-12-32-19)27(38)34-24(22)15-21/h1-15,32-33H,(H,34,38)(H,35,36,37)/b23-14-.
What are the key properties of (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one?
(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one has a molecular weight of 512.50 g/mol, XLogP of 6.72, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]anilino]-1H-indol-2-one is sourced from PubChem (CID 25064048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).