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

C28H26F2N4O5S — CID 72649108

IUPAC5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one
SMILESCOCCCn1c(CN2C(=O)C(=NOCc3ccc(S(C)(=O)=O)cc3)c3cc(F)ccc32)nc2ccc(F)cc21
InChIInChI=1S/C28H26F2N4O5S/c1-38-13-3-12-33-25-15-20(30)6-10-23(25)31-26(33)16-34-24-11-7-19(29)14-22(24)27(28(34)35)32-39-17-18-4-8-21(9-5-18)40(2,36)37/h4-11,14-15H,3,12-13,16-17H2,1-2H3
InChIKeyMDNLAYXNGUHELQ-UHFFFAOYSA-N
MW568.60 g/mol
LogP4.22
Rot. Bonds10

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

5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one (PubChem CID 72649108) has the molecular formula C28H26F2N4O5S and a molecular weight of 568.60 g/mol. Its IUPAC name is 5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one.

Molecular Properties

Compound Name5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one
PubChem CID72649108
Molecular FormulaC28H26F2N4O5S
Molecular Weight568.60 g/mol
Exact Mass568.16
IUPAC Name5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one
SMILESCOCCCn1c(CN2C(=O)C(=NOCc3ccc(S(C)(=O)=O)cc3)c3cc(F)ccc32)nc2ccc(F)cc21
InChIInChI=1S/C28H26F2N4O5S/c1-38-13-3-12-33-25-15-20(30)6-10-23(25)31-26(33)16-34-24-11-7-19(29)14-22(24)27(28(34)35)32-39-17-18-4-8-21(9-5-18)40(2,36)37/h4-11,14-15H,3,12-13,16-17H2,1-2H3
InChIKeyMDNLAYXNGUHELQ-UHFFFAOYSA-N
XLogP4.22
TPSA103.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one?
The IUPAC name of 5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one (CID 72649108) is 5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one.
What is the SMILES notation for 5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one?
The canonical SMILES for 5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one is COCCCn1c(CN2C(=O)C(=NOCc3ccc(S(C)(=O)=O)cc3)c3cc(F)ccc32)nc2ccc(F)cc21.
What is the InChIKey of 5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one?
The InChIKey is MDNLAYXNGUHELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N4O5S/c1-38-13-3-12-33-25-15-20(30)6-10-23(25)31-26(33)16-34-24-11-7-19(29)14-22(24)27(28(34)35)32-39-17-18-4-8-21(9-5-18)40(2,36)37/h4-11,14-15H,3,12-13,16-17H2,1-2H3.
What are the key properties of 5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one?
5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one has a molecular weight of 568.60 g/mol, XLogP of 4.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[[6-fluoro-1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-3-[(4-methylsulfonylphenyl)methoxyimino]indol-2-one is sourced from PubChem (CID 72649108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).