3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one

C21H22FN3O2S — CID 126584397

IUPAC3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESO=C(CCNSc1ccc(-c2c[nH]c3cc(F)ccc23)cc1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H22FN3O2S/c22-15-3-6-18-19(12-23-20(18)11-15)14-1-4-17(5-2-14)28-24-9-7-21(27)25-10-8-16(26)13-25/h1-6,11-12,16,23-24,26H,7-10,13H2/t16-/m1/s1
InChIKeyZXQAUVJBUYNWPQ-MRXNPFEDSA-N
MW399.49 g/mol
LogP3.55
Rot. Bonds6

About 3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one

3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 126584397) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID126584397
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESO=C(CCNSc1ccc(-c2c[nH]c3cc(F)ccc23)cc1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H22FN3O2S/c22-15-3-6-18-19(12-23-20(18)11-15)14-1-4-17(5-2-14)28-24-9-7-21(27)25-10-8-16(26)13-25/h1-6,11-12,16,23-24,26H,7-10,13H2/t16-/m1/s1
InChIKeyZXQAUVJBUYNWPQ-MRXNPFEDSA-N
XLogP3.55
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-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

1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-ol
CID 126583951
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 135285771
4-(6-fluoro-1H-indol-3-yl)-N-(3-hydroxy-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 126584259
[1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpiperazin-2-yl]methanol
CID 126583937
2-(5-fluoro-1H-indol-3-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 111425118
1-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]propan-1-one;methane
CID 158907003
2-amino-1-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanone;methane
CID 158576212
(2R,3R,4S,5S)-5-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)piperidine-3,4-diol
CID 126584154
5-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)piperidine-3,4-diol
CID 135285794
[(2S,4S)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 126583952
1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]pentan-1-one
CID 113087593
tert-butyl 4-[4-(6-fluoro-1H-indol-3-yl)benzoyl]piperazine-1-carboxylate
CID 135285743

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one (CID 126584397) is 3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one is O=C(CCNSc1ccc(-c2c[nH]c3cc(F)ccc23)cc1)N1CC[C@@H](O)C1.
What is the InChIKey of 3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is ZXQAUVJBUYNWPQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c22-15-3-6-18-19(12-23-20(18)11-15)14-1-4-17(5-2-14)28-24-9-7-21(27)25-10-8-16(26)13-25/h1-6,11-12,16,23-24,26H,7-10,13H2/t16-/m1/s1.
What are the key properties of 3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 399.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfanylamino]-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 126584397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).