methyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate

C30H27F4N5O4 — CID 23517172

IUPACmethyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO/N=C2\C(=O)N(Cc3nc4cc(C(F)(F)F)ccc4n3CCN(C)C)c3ccc(F)cc32)cc1
InChIInChI=1S/C30H27F4N5O4/c1-37(2)12-13-38-25-10-8-20(30(32,33)34)14-23(25)35-26(38)16-39-24-11-9-21(31)15-22(24)27(28(39)40)36-43-17-18-4-6-19(7-5-18)29(41)42-3/h4-11,14-15H,12-13,16-17H2,1-3H3/b36-27-
InChIKeyBQJLGTWREGBHOB-RLANJUCJSA-N
MW597.57 g/mol
LogP5.01
Rot. Bonds9

About methyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate

methyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate (PubChem CID 23517172) has the molecular formula C30H27F4N5O4 and a molecular weight of 597.57 g/mol. Its IUPAC name is methyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
PubChem CID23517172
Molecular FormulaC30H27F4N5O4
Molecular Weight597.57 g/mol
Exact Mass597.20
IUPAC Namemethyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CO/N=C2\C(=O)N(Cc3nc4cc(C(F)(F)F)ccc4n3CCN(C)C)c3ccc(F)cc32)cc1
InChIInChI=1S/C30H27F4N5O4/c1-37(2)12-13-38-25-10-8-20(30(32,33)34)14-23(25)35-26(38)16-39-24-11-9-21(31)15-22(24)27(28(39)40)36-43-17-18-4-6-19(7-5-18)29(41)42-3/h4-11,14-15H,12-13,16-17H2,1-3H3/b36-27-
InChIKeyBQJLGTWREGBHOB-RLANJUCJSA-N
XLogP5.01
TPSA89.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate (CID 23517172) is methyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate is COC(=O)c1ccc(CO/N=C2\C(=O)N(Cc3nc4cc(C(F)(F)F)ccc4n3CCN(C)C)c3ccc(F)cc32)cc1.
What is the InChIKey of methyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The InChIKey is BQJLGTWREGBHOB-RLANJUCJSA-N. The full InChI is InChI=1S/C30H27F4N5O4/c1-37(2)12-13-38-25-10-8-20(30(32,33)34)14-23(25)35-26(38)16-39-24-11-9-21(31)15-22(24)27(28(39)40)36-43-17-18-4-6-19(7-5-18)29(41)42-3/h4-11,14-15H,12-13,16-17H2,1-3H3/b36-27-.
What are the key properties of methyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
methyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate has a molecular weight of 597.57 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-[1-[[1-[2-(dimethylamino)ethyl]-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate is sourced from PubChem (CID 23517172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).