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

C29H27F2N5O4 — CID 74058227

IUPACmethyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CON=C2C(=O)N(Cc3nc4cc(F)ccc4n3CCN(C)C)c3ccc(F)cc32)cc1
InChIInChI=1S/C29H27F2N5O4/c1-34(2)12-13-35-25-11-9-21(31)15-23(25)32-26(35)16-36-24-10-8-20(30)14-22(24)27(28(36)37)33-40-17-18-4-6-19(7-5-18)29(38)39-3/h4-11,14-15H,12-13,16-17H2,1-3H3
InChIKeyRXMFBDFLARNWFI-UHFFFAOYSA-N
MW547.56 g/mol
LogP4.13
Rot. Bonds9

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

methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate (PubChem CID 74058227) has the molecular formula C29H27F2N5O4 and a molecular weight of 547.56 g/mol. Its IUPAC name is methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
PubChem CID74058227
Molecular FormulaC29H27F2N5O4
Molecular Weight547.56 g/mol
Exact Mass547.20
IUPAC Namemethyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(CON=C2C(=O)N(Cc3nc4cc(F)ccc4n3CCN(C)C)c3ccc(F)cc32)cc1
InChIInChI=1S/C29H27F2N5O4/c1-34(2)12-13-35-25-11-9-21(31)15-23(25)32-26(35)16-36-24-10-8-20(30)14-22(24)27(28(36)37)33-40-17-18-4-6-19(7-5-18)29(38)39-3/h4-11,14-15H,12-13,16-17H2,1-3H3
InChIKeyRXMFBDFLARNWFI-UHFFFAOYSA-N
XLogP4.13
TPSA89.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 54.13
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'}

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Related Compounds

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
methyl 4-[[(Z)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 23517177
(3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one
CID 142159965
5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one
CID 72649108
methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate
CID 67276827
methyl 4-[(2-butyl-6-fluorobenzimidazol-1-yl)methyl]benzoate
CID 15129916
tert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate
CID 172640497
methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61295205
methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate
CID 155669339
methyl 1,2-diethylbenzimidazole-5-carboxylate
CID 167201887
4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzohydrazide
CID 23551468
methyl 1-[2-(dimethylamino)ethyl]indole-5-carboxylate
CID 118096526

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate (CID 74058227) is methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate is COC(=O)c1ccc(CON=C2C(=O)N(Cc3nc4cc(F)ccc4n3CCN(C)C)c3ccc(F)cc32)cc1.
What is the InChIKey of methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
The InChIKey is RXMFBDFLARNWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O4/c1-34(2)12-13-35-25-11-9-21(31)15-23(25)32-26(35)16-36-24-10-8-20(30)14-22(24)27(28(36)37)33-40-17-18-4-6-19(7-5-18)29(38)39-3/h4-11,14-15H,12-13,16-17H2,1-3H3.
What are the key properties of methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate?
methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate has a molecular weight of 547.56 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate is sourced from PubChem (CID 74058227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).