tert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate

C23H31ClN2O3 — CID 139528407

IUPACtert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate
SMILESCC(C)(C)OC(=O)CCC1CCC2(CC1)CC(O)(c1cc(Cl)cc3cn[nH]c13)C2
InChIInChI=1S/C23H31ClN2O3/c1-21(2,3)29-19(27)5-4-15-6-8-22(9-7-15)13-23(28,14-22)18-11-17(24)10-16-12-25-26-20(16)18/h10-12,15,28H,4-9,13-14H2,1-3H3,(H,25,26)
InChIKeyUHUKHTDRFAQPET-UHFFFAOYSA-N
MW418.97 g/mol
LogP5.50
Rot. Bonds4

About tert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate

tert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate (PubChem CID 139528407) has the molecular formula C23H31ClN2O3 and a molecular weight of 418.97 g/mol. Its IUPAC name is tert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate
PubChem CID139528407
Molecular FormulaC23H31ClN2O3
Molecular Weight418.97 g/mol
Exact Mass418.20
IUPAC Nametert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate
SMILESCC(C)(C)OC(=O)CCC1CCC2(CC1)CC(O)(c1cc(Cl)cc3cn[nH]c13)C2
InChIInChI=1S/C23H31ClN2O3/c1-21(2,3)29-19(27)5-4-15-6-8-22(9-7-15)13-23(28,14-22)18-11-17(24)10-16-12-25-26-20(16)18/h10-12,15,28H,4-9,13-14H2,1-3H3,(H,25,26)
InChIKeyUHUKHTDRFAQPET-UHFFFAOYSA-N
XLogP5.50
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-1H-indazol-7-yl)-3,3-dicyclopropylcyclobutan-1-ol
CID 134373219
6-(5-chloro-1H-indazol-7-yl)-2-methylidene-2-oxo-2λ6-thiaspiro[3.3]heptan-6-ol
CID 161155626
N-[(1R,5S)-3-(5-chloro-1H-indazol-7-yl)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]acetamide
CID 138580642
3-(benzenesulfonylmethyl)-1-(5-chloro-1H-indazol-7-yl)cyclobutan-1-ol
CID 158447617
3-(5-chloro-1H-indazol-7-yl)-1-nitrosoazetidin-3-ol
CID 142311919
tert-butyl 4-[1-(5-chloro-1H-indazol-7-yl)-2-methyl-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 134368006
tert-butyl 3-(4-ethylcyclohexyl)propanoate
CID 58103664
1-adamantyl-(6-methyl-1H-indazol-7-yl)methanol;1-(5-chloro-1H-indazol-7-yl)-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]cyclobutan-1-ol;bis(2-(5-chloro-1H-indazol-7-yl)spiro[3.3]heptan-2-ol);(5-fluoro-1H-indazol-7-yl)-(1-methylcyclohexyl)methanol
CID 158086349
tert-butyl 3-(3-methylidenecyclobutyl)propanoate
CID 159592323
tert-butyl 4-[2-(5-chloro-1H-indazol-7-yl)ethoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 68841540
1-[5-(trifluoromethyl)-1H-indazol-7-yl]cyclohexan-1-ol
CID 134373965
N-(5-chloro-1H-indazol-7-yl)acetamide
CID 119088127

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate (CID 139528407) is tert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate is CC(C)(C)OC(=O)CCC1CCC2(CC1)CC(O)(c1cc(Cl)cc3cn[nH]c13)C2.
What is the InChIKey of tert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate?
The InChIKey is UHUKHTDRFAQPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3/c1-21(2,3)29-19(27)5-4-15-6-8-22(9-7-15)13-23(28,14-22)18-11-17(24)10-16-12-25-26-20(16)18/h10-12,15,28H,4-9,13-14H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate?
tert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate has a molecular weight of 418.97 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(5-chloro-1H-indazol-7-yl)-2-hydroxyspiro[3.5]nonan-7-yl]propanoate is sourced from PubChem (CID 139528407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).