N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide

C23H25F2N3O2S — CID 176573521

IUPACN-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide
SMILESCCCS(=O)(=NC(C)=O)c1ccc(N2CCC(F)(F)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C23H25F2N3O2S/c1-3-12-31(30,27-16(2)29)18-8-9-22(28-11-10-23(24,25)15-28)19(14-18)21-13-17-6-4-5-7-20(17)26-21/h4-9,13-14,26H,3,10-12,15H2,1-2H3
InChIKeyYCYKIVOBKCPVOX-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.46
Rot. Bonds5

About N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide

N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide (PubChem CID 176573521) has the molecular formula C23H25F2N3O2S and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide.

Molecular Properties

Compound NameN-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide
PubChem CID176573521
Molecular FormulaC23H25F2N3O2S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC NameN-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide
SMILESCCCS(=O)(=NC(C)=O)c1ccc(N2CCC(F)(F)C2)c(-c2cc3ccccc3[nH]2)c1
InChIInChI=1S/C23H25F2N3O2S/c1-3-12-31(30,27-16(2)29)18-8-9-22(28-11-10-23(24,25)15-28)19(14-18)21-13-17-6-4-5-7-20(17)26-21/h4-9,13-14,26H,3,10-12,15H2,1-2H3
InChIKeyYCYKIVOBKCPVOX-UHFFFAOYSA-N
XLogP5.46
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonimidoyl]cyclobutan-1-amine
CID 176573691
3-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfonyl-methylamino]-N-methyl-N-(oxetan-3-yl)propanamide
CID 168941105
[6-(3,3-difluoropyrrolidin-1-yl)-5-(1H-indol-2-yl)-3-pyridinyl]-ethyl-imino-oxo-λ6-sulfane
CID 176573472
4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-3-(1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168941246
[4-(3,3-difluoropyrrolidin-1-yl)-3-[5-(2H-triazol-4-yl)-1H-indol-2-yl]phenyl]-ethyl-imino-oxo-λ6-sulfane
CID 176573732
(3S)-1-[2-(1H-indol-2-yl)-4-methylsulfonylphenyl]pyrrolidin-3-ol
CID 168940614
ethane;3-(1H-indol-2-yl)-N,N-dimethyl-4-pyrrolidin-1-ylbenzenesulfonamide;molecular hydrogen
CID 168940317
2-[5-(azetidin-1-ylsulfonyl)-2-(3,3-difluoropyrrolidin-1-yl)phenyl]-1H-pyrrolo[3,2-b]pyridine;molecular hydrogen
CID 168941111
(3S)-1-[4-(S-cyclopropyl-N-methylsulfonimidoyl)-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 176573761
(3S)-1-[4-cyclopropylsulfonyl-2-(1H-indol-2-yl)phenyl]pyrrolidin-3-ol
CID 168940741
N-[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]sulfanyl-N-methylethanamine;3-(1H-indol-2-yl)-4-(3-methoxyazetidin-1-yl)-N,N-dimethylbenzenesulfinamide
CID 168941178
2-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-pyrrolo[3,2-b]pyridin-2-yl)phenyl]sulfonylamino]-N-(2-methoxyethyl)-N,2-dimethylpropanamide
CID 168941041

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide?
The IUPAC name of N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide (CID 176573521) is N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide.
What is the SMILES notation for N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide?
The canonical SMILES for N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide is CCCS(=O)(=NC(C)=O)c1ccc(N2CCC(F)(F)C2)c(-c2cc3ccccc3[nH]2)c1.
What is the InChIKey of N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide?
The InChIKey is YCYKIVOBKCPVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O2S/c1-3-12-31(30,27-16(2)29)18-8-9-22(28-11-10-23(24,25)15-28)19(14-18)21-13-17-6-4-5-7-20(17)26-21/h4-9,13-14,26H,3,10-12,15H2,1-2H3.
What are the key properties of N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide?
N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide has a molecular weight of 445.54 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,3-difluoropyrrolidin-1-yl)-3-(1H-indol-2-yl)phenyl]-oxo-propyl-λ6-sulfanylidene]acetamide is sourced from PubChem (CID 176573521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).