1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride

C25H27Cl2FN2OS — CID 173109469

IUPAC1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(C1CC1)C(c1ccccc1F)N1CCC(S)C(=Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C25H25FN2OS.2ClH/c26-21-7-3-1-6-20(21)24(25(29)16-9-10-16)28-12-11-23(30)18(15-28)13-17-14-27-22-8-4-2-5-19(17)22;;/h1-8,13-14,16,23-24,27,30H,9-12,15H2;2*1H
InChIKeyGJMJYPXUCPTAIY-UHFFFAOYSA-N
MW493.48 g/mol
LogP6.26
Rot. Bonds5

About 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride

1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride (PubChem CID 173109469) has the molecular formula C25H27Cl2FN2OS and a molecular weight of 493.48 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride
PubChem CID173109469
Molecular FormulaC25H27Cl2FN2OS
Molecular Weight493.48 g/mol
Exact Mass492.12
IUPAC Name1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride
SMILESCl.Cl.O=C(C1CC1)C(c1ccccc1F)N1CCC(S)C(=Cc2c[nH]c3ccccc23)C1
InChIInChI=1S/C25H25FN2OS.2ClH/c26-21-7-3-1-6-20(21)24(25(29)16-9-10-16)28-12-11-23(30)18(15-28)13-17-14-27-22-8-4-2-5-19(17)22;;/h1-8,13-14,16,23-24,27,30H,9-12,15H2;2*1H
InChIKeyGJMJYPXUCPTAIY-UHFFFAOYSA-N
XLogP6.26
TPSA36.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid
CID 78422592
(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(1H-1,2,4-triazol-5-ylmethylidene)piperidin-1-yl]ethanone
CID 23138802
1-cyclopropyl-2-(2-fluorophenyl)-2-[4-sulfanyl-3-(1,2,5-thiadiazol-3-ylmethylidene)piperidin-1-yl]ethanone;hydrochloride
CID 74020444
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-4-sulfanyl-3-(thiadiazol-4-ylmethylidene)piperidin-1-yl]ethanone
CID 23138729
3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-2-yl]propanoic acid;hydrochloride
CID 23139288
2-[3-[(2-amino-1,3-thiazol-4-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 74020341
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
2-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]tetrazol-1-yl]acetic acid
CID 11154679
3-[5-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]propanoic acid;hydrochloride
CID 23138832
2-[(3E)-3-[(1-acetylpyrazol-3-yl)methylidene]-4-sulfanylpiperidin-1-yl]-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 23139048
2-[3-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetic acid;hydrochloride
CID 23138939

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride (CID 173109469) is 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride is Cl.Cl.O=C(C1CC1)C(c1ccccc1F)N1CCC(S)C(=Cc2c[nH]c3ccccc23)C1.
What is the InChIKey of 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride?
The InChIKey is GJMJYPXUCPTAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2OS.2ClH/c26-21-7-3-1-6-20(21)24(25(29)16-9-10-16)28-12-11-23(30)18(15-28)13-17-14-27-22-8-4-2-5-19(17)22;;/h1-8,13-14,16,23-24,27,30H,9-12,15H2;2*1H.
What are the key properties of 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride?
1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride has a molecular weight of 493.48 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(2-fluorophenyl)-2-[3-(1H-indol-3-ylmethylidene)-4-sulfanylpiperidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 173109469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).