3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

C32H25F3N6O2 — CID 70681819

IUPAC3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cccn4C)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C32H25F3N6O2/c1-19-17-41(18-36-19)26-12-20(11-21(13-26)32(33,34)35)30(42)38-23-6-3-5-22(14-23)37-24-8-9-27-28(31(43)39-29(27)15-24)16-25-7-4-10-40(25)2/h3-18,37H,1-2H3,(H,38,42)(H,39,43)/b28-16-
InChIKeyAYOQLZRIQOKDAI-NTFVMDSBSA-N
MW582.59 g/mol
LogP7.03
Rot. Bonds6

About 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 70681819) has the molecular formula C32H25F3N6O2 and a molecular weight of 582.59 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID70681819
Molecular FormulaC32H25F3N6O2
Molecular Weight582.59 g/mol
Exact Mass582.20
IUPAC Name3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cccn4C)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C32H25F3N6O2/c1-19-17-41(18-36-19)26-12-20(11-21(13-26)32(33,34)35)30(42)38-23-6-3-5-22(14-23)37-24-8-9-27-28(31(43)39-29(27)15-24)16-25-7-4-10-40(25)2/h3-18,37H,1-2H3,(H,38,42)(H,39,43)/b28-16-
InChIKeyAYOQLZRIQOKDAI-NTFVMDSBSA-N
XLogP7.03
TPSA92.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.59
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_K(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (CID 70681819) is 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cccn4C)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is AYOQLZRIQOKDAI-NTFVMDSBSA-N. The full InChI is InChI=1S/C32H25F3N6O2/c1-19-17-41(18-36-19)26-12-20(11-21(13-26)32(33,34)35)30(42)38-23-6-3-5-22(14-23)37-24-8-9-27-28(31(43)39-29(27)15-24)16-25-7-4-10-40(25)2/h3-18,37H,1-2H3,(H,38,42)(H,39,43)/b28-16-.
What are the key properties of 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 582.59 g/mol, XLogP of 7.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylimidazol-1-yl)-N-[3-[[(3Z)-3-[(1-methylpyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 70681819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).