1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole

C23H28N4O3S — CID 25118559

IUPAC1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole
SMILESCO[C@@H]1CCN(c2cccc(S(=O)(=O)n3ccc4c(N5CCNCC5)cccc43)c2)C1
InChIInChI=1S/C23H28N4O3S/c1-30-19-8-12-26(17-19)18-4-2-5-20(16-18)31(28,29)27-13-9-21-22(6-3-7-23(21)27)25-14-10-24-11-15-25/h2-7,9,13,16,19,24H,8,10-12,14-15,17H2,1H3/t19-/m1/s1
InChIKeyHJLIVQDIILHLRJ-LJQANCHMSA-N
MW440.57 g/mol
LogP2.51
Rot. Bonds5

About 1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole

1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole (PubChem CID 25118559) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole.

Molecular Properties

Compound Name1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole
PubChem CID25118559
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole
SMILESCO[C@@H]1CCN(c2cccc(S(=O)(=O)n3ccc4c(N5CCNCC5)cccc43)c2)C1
InChIInChI=1S/C23H28N4O3S/c1-30-19-8-12-26(17-19)18-4-2-5-20(16-18)31(28,29)27-13-9-21-22(6-3-7-23(21)27)25-14-10-24-11-15-25/h2-7,9,13,16,19,24H,8,10-12,14-15,17H2,1H3/t19-/m1/s1
InChIKeyHJLIVQDIILHLRJ-LJQANCHMSA-N
XLogP2.51
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole?
The IUPAC name of 1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole (CID 25118559) is 1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole.
What is the SMILES notation for 1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole?
The canonical SMILES for 1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole is CO[C@@H]1CCN(c2cccc(S(=O)(=O)n3ccc4c(N5CCNCC5)cccc43)c2)C1.
What is the InChIKey of 1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole?
The InChIKey is HJLIVQDIILHLRJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-30-19-8-12-26(17-19)18-4-2-5-20(16-18)31(28,29)27-13-9-21-22(6-3-7-23(21)27)25-14-10-24-11-15-25/h2-7,9,13,16,19,24H,8,10-12,14-15,17H2,1H3/t19-/m1/s1.
What are the key properties of 1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole?
1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole has a molecular weight of 440.57 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole is sourced from PubChem (CID 25118559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).