4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide

C22H23N3O3S — CID 168941246

IUPAC4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
SMILESC#CC1(O)CCN(c2ccc(S(=O)(=O)N(C)C)cc2-c2cc3ccccc3[nH]2)C1
InChIInChI=1S/C22H23N3O3S/c1-4-22(26)11-12-25(15-22)21-10-9-17(29(27,28)24(2)3)14-18(21)20-13-16-7-5-6-8-19(16)23-20/h1,5-10,13-14,23,26H,11-12,15H2,2-3H3
InChIKeyQTZLJJHQNRHBQK-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.66
Rot. Bonds4

About 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide

4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide (PubChem CID 168941246) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
PubChem CID168941246
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
SMILESC#CC1(O)CCN(c2ccc(S(=O)(=O)N(C)C)cc2-c2cc3ccccc3[nH]2)C1
InChIInChI=1S/C22H23N3O3S/c1-4-22(26)11-12-25(15-22)21-10-9-17(29(27,28)24(2)3)14-18(21)20-13-16-7-5-6-8-19(16)23-20/h1,5-10,13-14,23,26H,11-12,15H2,2-3H3
InChIKeyQTZLJJHQNRHBQK-UHFFFAOYSA-N
XLogP2.66
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
3-(1H-indol-2-yl)-N,N-dimethyl-4-(3-oxopyrrolidin-1-yl)benzenesulfonamide
CID 168941261
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168941189
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide
CID 168941105
3-(1H-indol-2-yl)-N-methyl-N-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168940994
N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide
CID 176573521
(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
CID 168940614
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine
CID 176573691
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]-3-methylazetidin-3-ol;ethane;methanol;1-methylpiperazin-4-ide;uranium
CID 168940910
2-[5-(azetidin-1-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]-1H-indole;7-methyl-2,7-diazaspiro[4.4]nonane-2-carbaldehyde;molecular hydrogen
CID 168941210
1-[4-(azetidin-1-ylsulfonyl)-2-(1H-indol-2-yl)phenyl]azetidin-3-ol
CID 168941045
(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 168940741

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide (CID 168941246) is 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide is C#CC1(O)CCN(c2ccc(S(=O)(=O)N(C)C)cc2-c2cc3ccccc3[nH]2)C1.
What is the InChIKey of 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is QTZLJJHQNRHBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-4-22(26)11-12-25(15-22)21-10-9-17(29(27,28)24(2)3)14-18(21)20-13-16-7-5-6-8-19(16)23-20/h1,5-10,13-14,23,26H,11-12,15H2,2-3H3.
What are the key properties of 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide?
4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 409.51 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 168941246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).