6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole

C15H20ClN3O2S — CID 159576941

IUPAC6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole
SMILESC[C@@H]1CN(c2cc(Cl)cc3[nH]ccc23)C[C@H](C)N1S(C)(=O)=O
InChIInChI=1S/C15H20ClN3O2S/c1-10-8-18(9-11(2)19(10)22(3,20)21)15-7-12(16)6-14-13(15)4-5-17-14/h4-7,10-11,17H,8-9H2,1-3H3/t10-,11+
InChIKeyZOYIQUXSFVVCSL-PHIMTYICSA-N
MW341.86 g/mol
LogP2.68
Rot. Bonds2

About 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole

6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole (PubChem CID 159576941) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole.

Molecular Properties

Compound Name6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole
PubChem CID159576941
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Name6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole
SMILESC[C@@H]1CN(c2cc(Cl)cc3[nH]ccc23)C[C@H](C)N1S(C)(=O)=O
InChIInChI=1S/C15H20ClN3O2S/c1-10-8-18(9-11(2)19(10)22(3,20)21)15-7-12(16)6-14-13(15)4-5-17-14/h4-7,10-11,17H,8-9H2,1-3H3/t10-,11+
InChIKeyZOYIQUXSFVVCSL-PHIMTYICSA-N
XLogP2.68
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole?
The IUPAC name of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole (CID 159576941) is 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole.
What is the SMILES notation for 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole?
The canonical SMILES for 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole is C[C@@H]1CN(c2cc(Cl)cc3[nH]ccc23)C[C@H](C)N1S(C)(=O)=O.
What is the InChIKey of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole?
The InChIKey is ZOYIQUXSFVVCSL-PHIMTYICSA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-10-8-18(9-11(2)19(10)22(3,20)21)15-7-12(16)6-14-13(15)4-5-17-14/h4-7,10-11,17H,8-9H2,1-3H3/t10-,11+.
What are the key properties of 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole?
6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole has a molecular weight of 341.86 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]-1H-indole is sourced from PubChem (CID 159576941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).