1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole

C21H24FNO4S — CID 139789158

IUPAC1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole
SMILESCCCc1cc2c(OCOC)c(S(C)(=O)=O)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C21H24FNO4S/c1-4-5-17-12-18-19(23(17)13-15-6-8-16(22)9-7-15)10-11-20(28(3,24)25)21(18)27-14-26-2/h6-12H,4-5,13-14H2,1-3H3
InChIKeyUJVVPWGCTNRJJY-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.17
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole

1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole (PubChem CID 139789158) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole
PubChem CID139789158
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole
SMILESCCCc1cc2c(OCOC)c(S(C)(=O)=O)ccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C21H24FNO4S/c1-4-5-17-12-18-19(23(17)13-15-6-8-16(22)9-7-15)10-11-20(28(3,24)25)21(18)27-14-26-2/h6-12H,4-5,13-14H2,1-3H3
InChIKeyUJVVPWGCTNRJJY-UHFFFAOYSA-N
XLogP4.17
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole (CID 139789158) is 1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole is CCCc1cc2c(OCOC)c(S(C)(=O)=O)ccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole?
The InChIKey is UJVVPWGCTNRJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-4-5-17-12-18-19(23(17)13-15-6-8-16(22)9-7-15)10-11-20(28(3,24)25)21(18)27-14-26-2/h6-12H,4-5,13-14H2,1-3H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole?
1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole has a molecular weight of 405.49 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-(methoxymethoxy)-5-methylsulfonyl-2-propylindole is sourced from PubChem (CID 139789158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).