3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole

C25H28FN5OS — CID 11698398

IUPAC3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
SMILESCC1[C@H](S(=O)Cc2ccc(F)cc2)CCN1CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIInChI=1S/C25H28FN5OS/c1-18-25(33(32)15-19-2-5-22(26)6-3-19)9-11-30(18)10-8-21-13-28-24-7-4-20(12-23(21)24)14-31-17-27-16-29-31/h2-7,12-13,16-18,25,28H,8-11,14-15H2,1H3/t18?,25-,33?/m1/s1
InChIKeyFPQFYUNBKQQGTR-SBKRENLYSA-N
MW465.60 g/mol
LogP3.90
Rot. Bonds8

About 3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole

3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole (PubChem CID 11698398) has the molecular formula C25H28FN5OS and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole.

Molecular Properties

Compound Name3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
PubChem CID11698398
Molecular FormulaC25H28FN5OS
Molecular Weight465.60 g/mol
Exact Mass465.20
IUPAC Name3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
SMILESCC1[C@H](S(=O)Cc2ccc(F)cc2)CCN1CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIInChI=1S/C25H28FN5OS/c1-18-25(33(32)15-19-2-5-22(26)6-3-19)9-11-30(18)10-8-21-13-28-24-7-4-20(12-23(21)24)14-31-17-27-16-29-31/h2-7,12-13,16-18,25,28H,8-11,14-15H2,1H3/t18?,25-,33?/m1/s1
InChIKeyFPQFYUNBKQQGTR-SBKRENLYSA-N
XLogP3.90
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[4-[2-(4-fluorophenyl)propyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
CID 19610460
N-[(4-fluorophenyl)methyl]-1-[3-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]propyl]-N-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 91281071
N-methyl-N-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 23283185
bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate
CID 67698373
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine;oxalic acid;hydrate
CID 67698369
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 67085783
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine benzoate
CID 53403364
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 118949706
(3R)-3-phenyl-4-[[(3R)-1-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-yl]methyl]morpholine
CID 54391884
N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 23283188
N-[4-[2-piperazin-1-yl-5-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]pentyl]phenyl]acetamide
CID 67654291
tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid
CID 23283223

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole?
The IUPAC name of 3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole (CID 11698398) is 3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole.
What is the SMILES notation for 3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole?
The canonical SMILES for 3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole is CC1[C@H](S(=O)Cc2ccc(F)cc2)CCN1CCc1c[nH]c2ccc(Cn3cncn3)cc12.
What is the InChIKey of 3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole?
The InChIKey is FPQFYUNBKQQGTR-SBKRENLYSA-N. The full InChI is InChI=1S/C25H28FN5OS/c1-18-25(33(32)15-19-2-5-22(26)6-3-19)9-11-30(18)10-8-21-13-28-24-7-4-20(12-23(21)24)14-31-17-27-16-29-31/h2-7,12-13,16-18,25,28H,8-11,14-15H2,1H3/t18?,25-,33?/m1/s1.
What are the key properties of 3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole?
3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole has a molecular weight of 465.60 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-3-[(4-fluorophenyl)methylsulfinyl]-2-methylpyrrolidin-1-yl]ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole is sourced from PubChem (CID 11698398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).