(3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one

C28H26F2N4O3S — CID 142159965

IUPAC(3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one
SMILESCOCCCn1c(CN2C(=O)/C(=N/OCc3ccc(SC)cc3)c3cc(F)ccc32)nc2ccc(F)cc21
InChIInChI=1S/C28H26F2N4O3S/c1-36-13-3-12-33-25-15-20(30)6-10-23(25)31-26(33)16-34-24-11-7-19(29)14-22(24)27(28(34)35)32-37-17-18-4-8-21(38-2)9-5-18/h4-11,14-15H,3,12-13,16-17H2,1-2H3/b32-27+
InChIKeySSFVOFYGXKAMQQ-QVAGMWBUSA-N
MW536.60 g/mol
LogP5.54
Rot. Bonds10

About (3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one

(3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one (PubChem CID 142159965) has the molecular formula C28H26F2N4O3S and a molecular weight of 536.60 g/mol. Its IUPAC name is (3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one.

Molecular Properties

Compound Name(3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one
PubChem CID142159965
Molecular FormulaC28H26F2N4O3S
Molecular Weight536.60 g/mol
Exact Mass536.17
IUPAC Name(3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one
SMILESCOCCCn1c(CN2C(=O)/C(=N/OCc3ccc(SC)cc3)c3cc(F)ccc32)nc2ccc(F)cc21
InChIInChI=1S/C28H26F2N4O3S/c1-36-13-3-12-33-25-15-20(30)6-10-23(25)31-26(33)16-34-24-11-7-19(29)14-22(24)27(28(34)35)32-37-17-18-4-8-21(38-2)9-5-18/h4-11,14-15H,3,12-13,16-17H2,1-2H3/b32-27+
InChIKeySSFVOFYGXKAMQQ-QVAGMWBUSA-N
XLogP5.54
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one
CID 72649108
methyl 4-[[[1-[[1-[2-(dimethylamino)ethyl]-5-fluorobenzimidazol-2-yl]methyl]-5-fluoro-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 74058227
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
(3E)-1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-methoxyiminopyrrolo[2,3-c]pyridin-2-one
CID 23517120
N-cyclohexyl-1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-imine oxide
CID 45272751
2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 62845041
(3Z)-1-[[5-ethyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-(2-fluoroethoxyimino)pyrrolo[2,3-b]pyridin-2-one
CID 59113207
2-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]ethanamine
CID 46308639
3-[6-chloro-1-(3-methoxypropyl)benzimidazol-2-yl]propan-1-amine
CID 46308643
4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
CID 18334752
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
6-fluoro-2-(2-methoxyethyl)-1-phenylbenzimidazole
CID 123994693

Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one?
The IUPAC name of (3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one (CID 142159965) is (3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one.
What is the SMILES notation for (3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one?
The canonical SMILES for (3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one is COCCCn1c(CN2C(=O)/C(=N/OCc3ccc(SC)cc3)c3cc(F)ccc32)nc2ccc(F)cc21.
What is the InChIKey of (3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one?
The InChIKey is SSFVOFYGXKAMQQ-QVAGMWBUSA-N. The full InChI is InChI=1S/C28H26F2N4O3S/c1-36-13-3-12-33-25-15-20(30)6-10-23(25)31-26(33)16-34-24-11-7-19(29)14-22(24)27(28(34)35)32-37-17-18-4-8-21(38-2)9-5-18/h4-11,14-15H,3,12-13,16-17H2,1-2H3/b32-27+.
What are the key properties of (3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one?
(3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one has a molecular weight of 536.60 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfanylphenyl)methoxyimino]indol-2-one is sourced from PubChem (CID 142159965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).