(2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride

C15H20Cl3N3O — CID 153284008

IUPAC(2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
SMILESCl.Cl.O[C@H]1CCCN[C@@H]1/C=C/Cn1ncc2ccc(Cl)cc21
InChIInChI=1S/C15H18ClN3O.2ClH/c16-12-6-5-11-10-18-19(14(11)9-12)8-2-3-13-15(20)4-1-7-17-13;;/h2-3,5-6,9-10,13,15,17,20H,1,4,7-8H2;2*1H/b3-2+;;/t13-,15+;;/m1../s1
InChIKeyIWLSNPLTAAEKAJ-NQLYKACNSA-N
MW364.70 g/mol
LogP3.20
Rot. Bonds3

About (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride

(2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride (PubChem CID 153284008) has the molecular formula C15H20Cl3N3O and a molecular weight of 364.70 g/mol. Its IUPAC name is (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
PubChem CID153284008
Molecular FormulaC15H20Cl3N3O
Molecular Weight364.70 g/mol
Exact Mass363.07
IUPAC Name(2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
SMILESCl.Cl.O[C@H]1CCCN[C@@H]1/C=C/Cn1ncc2ccc(Cl)cc21
InChIInChI=1S/C15H18ClN3O.2ClH/c16-12-6-5-11-10-18-19(14(11)9-12)8-2-3-13-15(20)4-1-7-17-13;;/h2-3,5-6,9-10,13,15,17,20H,1,4,7-8H2;2*1H/b3-2+;;/t13-,15+;;/m1../s1
InChIKeyIWLSNPLTAAEKAJ-NQLYKACNSA-N
XLogP3.20
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.70
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-[(E)-3-(3,5-dimethylindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
CID 153284041
(2R,3S)-2-[(E)-3-(5,7-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
CID 142746501
(2R,3S)-2-[(E)-3-(5,6-dichlorobenzimidazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride
CID 153284028
2-(6-chloroindazol-1-yl)-N-cyclohexylacetamide
CID 22510003
6-fluoro-1-(pyrrolidin-2-ylmethyl)indazole
CID 86203454
methane;methyl 6-bromo-1-[(E)-3-[(2R,3S)-3-hydroxypiperidin-2-yl]prop-2-enyl]indole-3-carboxylate
CID 161113355
2-(6-chloroindazol-1-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 126459256
3-(6-chloroindazol-1-yl)-1-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 95751470
2-(6-chloroindazol-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 22510013
[4-[1-[(4-chloro-2-fluorophenyl)methyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone
CID 71582550
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(6-chloroindazol-1-yl)propanamide
CID 91948691
1-[(4-chlorophenyl)methyl]-N-cyclopentylindazole-6-carboxamide
CID 53034337

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
The IUPAC name of (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride (CID 153284008) is (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride.
What is the SMILES notation for (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
The canonical SMILES for (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride is Cl.Cl.O[C@H]1CCCN[C@@H]1/C=C/Cn1ncc2ccc(Cl)cc21.
What is the InChIKey of (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
The InChIKey is IWLSNPLTAAEKAJ-NQLYKACNSA-N. The full InChI is InChI=1S/C15H18ClN3O.2ClH/c16-12-6-5-11-10-18-19(14(11)9-12)8-2-3-13-15(20)4-1-7-17-13;;/h2-3,5-6,9-10,13,15,17,20H,1,4,7-8H2;2*1H/b3-2+;;/t13-,15+;;/m1../s1.
What are the key properties of (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride?
(2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride has a molecular weight of 364.70 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(E)-3-(6-chloroindazol-1-yl)prop-1-enyl]piperidin-3-ol;dihydrochloride is sourced from PubChem (CID 153284008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).