1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one

C24H25ClFN3O4S — CID 90131615

IUPAC1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one
SMILESCS(=O)(=O)CCCn1c(CN2C(=O)C3(CCOCC3)c3ccc(F)cc32)nc2cc(Cl)ccc21
InChIInChI=1S/C24H25ClFN3O4S/c1-34(31,32)12-2-9-28-20-6-3-16(25)13-19(20)27-22(28)15-29-21-14-17(26)4-5-18(21)24(23(29)30)7-10-33-11-8-24/h3-6,13-14H,2,7-12,15H2,1H3
InChIKeyFEIMQDKFVMBHDO-UHFFFAOYSA-N
MW506.00 g/mol
LogP3.86
Rot. Bonds6

About 1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one

1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one (PubChem CID 90131615) has the molecular formula C24H25ClFN3O4S and a molecular weight of 506.00 g/mol. Its IUPAC name is 1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one.

Molecular Properties

Compound Name1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one
PubChem CID90131615
Molecular FormulaC24H25ClFN3O4S
Molecular Weight506.00 g/mol
Exact Mass505.12
IUPAC Name1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one
SMILESCS(=O)(=O)CCCn1c(CN2C(=O)C3(CCOCC3)c3ccc(F)cc32)nc2cc(Cl)ccc21
InChIInChI=1S/C24H25ClFN3O4S/c1-34(31,32)12-2-9-28-20-6-3-16(25)13-19(20)27-22(28)15-29-21-14-17(26)4-5-18(21)24(23(29)30)7-10-33-11-8-24/h3-6,13-14H,2,7-12,15H2,1H3
InChIKeyFEIMQDKFVMBHDO-UHFFFAOYSA-N
XLogP3.86
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one?
The IUPAC name of 1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one (CID 90131615) is 1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one.
What is the SMILES notation for 1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one?
The canonical SMILES for 1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one is CS(=O)(=O)CCCn1c(CN2C(=O)C3(CCOCC3)c3ccc(F)cc32)nc2cc(Cl)ccc21.
What is the InChIKey of 1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one?
The InChIKey is FEIMQDKFVMBHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O4S/c1-34(31,32)12-2-9-28-20-6-3-16(25)13-19(20)27-22(28)15-29-21-14-17(26)4-5-18(21)24(23(29)30)7-10-33-11-8-24/h3-6,13-14H,2,7-12,15H2,1H3.
What are the key properties of 1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one?
1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one has a molecular weight of 506.00 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-6-fluorospiro[indole-3,4'-oxane]-2-one is sourced from PubChem (CID 90131615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).