3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole

C21H23ClFNO2S — CID 168972476

IUPAC3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole
SMILESCCCCc1c(C(C)c2ccc(S(C)(=O)=O)cc2)[nH]c2ccc(Cl)c(F)c12
InChIInChI=1S/C21H23ClFNO2S/c1-4-5-6-16-19-18(12-11-17(22)20(19)23)24-21(16)13(2)14-7-9-15(10-8-14)27(3,25)26/h7-13,24H,4-6H2,1-3H3
InChIKeyOQCDVLIABMNGQF-UHFFFAOYSA-N
MW407.94 g/mol
LogP5.86
Rot. Bonds6

About 3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole

3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole (PubChem CID 168972476) has the molecular formula C21H23ClFNO2S and a molecular weight of 407.94 g/mol. Its IUPAC name is 3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole.

Molecular Properties

Compound Name3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole
PubChem CID168972476
Molecular FormulaC21H23ClFNO2S
Molecular Weight407.94 g/mol
Exact Mass407.11
IUPAC Name3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole
SMILESCCCCc1c(C(C)c2ccc(S(C)(=O)=O)cc2)[nH]c2ccc(Cl)c(F)c12
InChIInChI=1S/C21H23ClFNO2S/c1-4-5-6-16-19-18(12-11-17(22)20(19)23)24-21(16)13(2)14-7-9-15(10-8-14)27(3,25)26/h7-13,24H,4-6H2,1-3H3
InChIKeyOQCDVLIABMNGQF-UHFFFAOYSA-N
XLogP5.86
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole?
The IUPAC name of 3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole (CID 168972476) is 3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole.
What is the SMILES notation for 3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole?
The canonical SMILES for 3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole is CCCCc1c(C(C)c2ccc(S(C)(=O)=O)cc2)[nH]c2ccc(Cl)c(F)c12.
What is the InChIKey of 3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole?
The InChIKey is OQCDVLIABMNGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO2S/c1-4-5-6-16-19-18(12-11-17(22)20(19)23)24-21(16)13(2)14-7-9-15(10-8-14)27(3,25)26/h7-13,24H,4-6H2,1-3H3.
What are the key properties of 3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole?
3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole has a molecular weight of 407.94 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-chloro-4-fluoro-2-[1-(4-methylsulfonylphenyl)ethyl]-1H-indole is sourced from PubChem (CID 168972476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).