(3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one

C24H28N4O4S — CID 168940371

IUPAC(3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(C)CCN1S(=O)(=O)c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C24H28N4O4S/c1-16-24(30)26(2)11-12-28(16)33(31,32)19-7-8-23(27-10-9-18(29)15-27)20(14-19)22-13-17-5-3-4-6-21(17)25-22/h3-8,13-14,16,18,25,29H,9-12,15H2,1-2H3/t16-,18+/m1/s1
InChIKeyXOTKQCVJIALNRR-AEFFLSMTSA-N
MW468.58 g/mol
LogP2.26
Rot. Bonds4

About (3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one

(3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one (PubChem CID 168940371) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is (3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one
PubChem CID168940371
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name(3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one
SMILESC[C@@H]1C(=O)N(C)CCN1S(=O)(=O)c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C24H28N4O4S/c1-16-24(30)26(2)11-12-28(16)33(31,32)19-7-8-23(27-10-9-18(29)15-27)20(14-19)22-13-17-5-3-4-6-21(17)25-22/h3-8,13-14,16,18,25,29H,9-12,15H2,1-2H3/t16-,18+/m1/s1
InChIKeyXOTKQCVJIALNRR-AEFFLSMTSA-N
XLogP2.26
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
CID 168940614
(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 168940741
(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 176573761
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]azetidin-3-ol
CID 168941045
1-[4-[(S)-ethylsulfinyl]-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol;formonitrile
CID 176573642
(3S)-1-[2-(3-chloro-1H-indol-2-yl)-4-(methylsulfonimidoyl)phenyl]pyrrolidin-3-ol
CID 176573509
3-(1H-indol-2-yl)-N,N-dimethyl-4-(3-oxopyrrolidin-1-yl)benzenesulfonamide
CID 168941261
[(1R,2S,5S)-3-[4-(azetidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-3-azabicyclo[3.2.0]hept-6-yn-2-yl]-morpholin-4-ylmethanone
CID 168940573
3-(1H-indol-2-yl)-N-methyl-4-(3-methylsulfonylpyrrolidin-1-yl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 168940223
ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium
CID 168940910
1-[2-(6-chloro-1H-indol-2-yl)-4-methylsulfanylphenyl]pyrrolidin-3-ol
CID 176573531

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one?
The IUPAC name of (3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one (CID 168940371) is (3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one.
What is the SMILES notation for (3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one?
The canonical SMILES for (3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one is C[C@@H]1C(=O)N(C)CCN1S(=O)(=O)c1ccc(N2CC[C@H](O)C2)c(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of (3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one?
The InChIKey is XOTKQCVJIALNRR-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-16-24(30)26(2)11-12-28(16)33(31,32)19-7-8-23(27-10-9-18(29)15-27)20(14-19)22-13-17-5-3-4-6-21(17)25-22/h3-8,13-14,16,18,25,29H,9-12,15H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of (3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one?
(3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one has a molecular weight of 468.58 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(1H-indol-2-yl)phenyl]sulfonyl-1,3-dimethylpiperazin-2-one is sourced from PubChem (CID 168940371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).