6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole

C24H28N4O3S2 — CID 16752684

IUPAC6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole
SMILESCOc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2
InChIInChI=1S/C24H28N4O3S2/c1-16-14-27(15-17(2)26-16)21-13-20-18(12-22(21)31-3)9-11-28(20)33(29,30)24-8-7-23(32-24)19-6-4-5-10-25-19/h4-8,10,12-13,16-17,26H,9,11,14-15H2,1-3H3/t16-,17+
InChIKeyULIYXIKMMCLXFK-CALCHBBNSA-N
MW484.65 g/mol
LogP3.76
Rot. Bonds5

About 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole

6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole (PubChem CID 16752684) has the molecular formula C24H28N4O3S2 and a molecular weight of 484.65 g/mol. Its IUPAC name is 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole
PubChem CID16752684
Molecular FormulaC24H28N4O3S2
Molecular Weight484.65 g/mol
Exact Mass484.16
IUPAC Name6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole
SMILESCOc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2
InChIInChI=1S/C24H28N4O3S2/c1-16-14-27(15-17(2)26-16)21-13-20-18(12-22(21)31-3)9-11-28(20)33(29,30)24-8-7-23(32-24)19-6-4-5-10-25-19/h4-8,10,12-13,16-17,26H,9,11,14-15H2,1-3H3/t16-,17+
InChIKeyULIYXIKMMCLXFK-CALCHBBNSA-N
XLogP3.76
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.65
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole?
The IUPAC name of 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole (CID 16752684) is 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole.
What is the SMILES notation for 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole?
The canonical SMILES for 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole is COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2.
What is the InChIKey of 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole?
The InChIKey is ULIYXIKMMCLXFK-CALCHBBNSA-N. The full InChI is InChI=1S/C24H28N4O3S2/c1-16-14-27(15-17(2)26-16)21-13-20-18(12-22(21)31-3)9-11-28(20)33(29,30)24-8-7-23(32-24)19-6-4-5-10-25-19/h4-8,10,12-13,16-17,26H,9,11,14-15H2,1-3H3/t16-,17+.
What are the key properties of 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole?
6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole has a molecular weight of 484.65 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-5-methoxy-1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 16752684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).