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

C23H28N4O3S — CID 25118556

IUPAC1-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole
SMILESCO[C@H]1CCN(c2ccc(S(=O)(=O)n3ccc4c(N5CCNCC5)cccc43)cc2)C1
InChIInChI=1S/C23H28N4O3S/c1-30-19-9-13-26(17-19)18-5-7-20(8-6-18)31(28,29)27-14-10-21-22(3-2-4-23(21)27)25-15-11-24-12-16-25/h2-8,10,14,19,24H,9,11-13,15-17H2,1H3/t19-/m0/s1
InChIKeyATEAZYMJRLLSBN-IBGZPJMESA-N
MW440.57 g/mol
LogP2.51
Rot. Bonds5

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

1-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole (PubChem CID 25118556) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole.

Molecular Properties

Compound Name1-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole
PubChem CID25118556
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name1-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole
SMILESCO[C@H]1CCN(c2ccc(S(=O)(=O)n3ccc4c(N5CCNCC5)cccc43)cc2)C1
InChIInChI=1S/C23H28N4O3S/c1-30-19-9-13-26(17-19)18-5-7-20(8-6-18)31(28,29)27-14-10-21-22(3-2-4-23(21)27)25-15-11-24-12-16-25/h2-8,10,14,19,24H,9,11-13,15-17H2,1H3/t19-/m0/s1
InChIKeyATEAZYMJRLLSBN-IBGZPJMESA-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-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole?
The IUPAC name of 1-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole (CID 25118556) is 1-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole.
What is the SMILES notation for 1-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole?
The canonical SMILES for 1-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole is CO[C@H]1CCN(c2ccc(S(=O)(=O)n3ccc4c(N5CCNCC5)cccc43)cc2)C1.
What is the InChIKey of 1-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole?
The InChIKey is ATEAZYMJRLLSBN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-30-19-9-13-26(17-19)18-5-7-20(8-6-18)31(28,29)27-14-10-21-22(3-2-4-23(21)27)25-15-11-24-12-16-25/h2-8,10,14,19,24H,9,11-13,15-17H2,1H3/t19-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole?
1-[4-[(3S)-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-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]sulfonyl-4-piperazin-1-ylindole is sourced from PubChem (CID 25118556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).