N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

About N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide

N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 11684823) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name	N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID	11684823
Molecular Formula	C27H22F3N5O2
Molecular Weight	505.50 g/mol
Exact Mass	505.17
IUPAC Name	N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILES	Cc1cn(-c2cc(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3[nH]c(C)cc3C)cc(C(F)(F)F)c2)cn1
InChI	InChI=1S/C27H22F3N5O2/c1-14-6-15(2)32-23(14)11-22-21-5-4-19(10-24(21)34-26(22)37)33-25(36)17-7-18(27(28,29)30)9-20(8-17)35-12-16(3)31-13-35/h4-13,32H,1-3H3,(H,33,36)(H,34,37)/b22-11-
InChIKey	PSGJDKIQMLUZHN-JJFYIABZSA-N
XLogP	5.89
TPSA	91.81 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 11684823) is N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is Cc1cn(-c2cc(C(=O)Nc3ccc4c(c3)NC(=O)/C4=C\c3[nH]c(C)cc3C)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?

The InChIKey is PSGJDKIQMLUZHN-JJFYIABZSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c1-14-6-15(2)32-23(14)11-22-21-5-4-19(10-24(21)34-26(22)37)33-25(36)17-7-18(27(28,29)30)9-20(8-17)35-12-16(3)31-13-35/h4-13,32H,1-3H3,(H,33,36)(H,34,37)/b22-11-.

What are the key properties of N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?

N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 505.50 g/mol, XLogP of 5.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-6-yl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11684823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).