5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole

C25H32N2O2S — CID 46103687

IUPAC5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ccc(C)cc34)CC2)cc1
InChIInChI=1S/C25H32N2O2S/c1-5-25(3,4)20-7-9-21(10-8-20)30(28,29)27-14-12-19(13-15-27)23-17-26-24-11-6-18(2)16-22(23)24/h6-11,16-17,19,26H,5,12-15H2,1-4H3
InChIKeyRLUJNDCNOLCUMB-UHFFFAOYSA-N
MW424.61 g/mol
LogP5.73
Rot. Bonds5

About 5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole

5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole (PubChem CID 46103687) has the molecular formula C25H32N2O2S and a molecular weight of 424.61 g/mol. Its IUPAC name is 5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole
PubChem CID46103687
Molecular FormulaC25H32N2O2S
Molecular Weight424.61 g/mol
Exact Mass424.22
IUPAC Name5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ccc(C)cc34)CC2)cc1
InChIInChI=1S/C25H32N2O2S/c1-5-25(3,4)20-7-9-21(10-8-20)30(28,29)27-14-12-19(13-15-27)23-17-26-24-11-6-18(2)16-22(23)24/h6-11,16-17,19,26H,5,12-15H2,1-4H3
InChIKeyRLUJNDCNOLCUMB-UHFFFAOYSA-N
XLogP5.73
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole?
The IUPAC name of 5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole (CID 46103687) is 5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole.
What is the SMILES notation for 5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole?
The canonical SMILES for 5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole is CCC(C)(C)c1ccc(S(=O)(=O)N2CCC(c3c[nH]c4ccc(C)cc34)CC2)cc1.
What is the InChIKey of 5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole?
The InChIKey is RLUJNDCNOLCUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2S/c1-5-25(3,4)20-7-9-21(10-8-20)30(28,29)27-14-12-19(13-15-27)23-17-26-24-11-6-18(2)16-22(23)24/h6-11,16-17,19,26H,5,12-15H2,1-4H3.
What are the key properties of 5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole?
5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole has a molecular weight of 424.61 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidin-4-yl]-1H-indole is sourced from PubChem (CID 46103687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).