tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate

C16H19ClN2O3 — CID 168941620

IUPACtert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2c[nH]c3c(Cl)cccc23)C1
InChIInChI=1S/C16H19ClN2O3/c1-15(2,3)22-14(20)19-8-16(21,9-19)11-7-18-13-10(11)5-4-6-12(13)17/h4-7,18,21H,8-9H2,1-3H3
InChIKeyHLXGYNHTWQFCQY-UHFFFAOYSA-N
MW322.79 g/mol
LogP3.26
Rot. Bonds1

About tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate

tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate (PubChem CID 168941620) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate
PubChem CID168941620
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Nametert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)(c2c[nH]c3c(Cl)cccc23)C1
InChIInChI=1S/C16H19ClN2O3/c1-15(2,3)22-14(20)19-8-16(21,9-19)11-7-18-13-10(11)5-4-6-12(13)17/h4-7,18,21H,8-9H2,1-3H3
InChIKeyHLXGYNHTWQFCQY-UHFFFAOYSA-N
XLogP3.26
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(5-fluoro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate
CID 166158070
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CID 170985255
tert-butyl 3-(2-fluoro-3-methoxyphenyl)-3-hydroxyazetidine-1-carboxylate
CID 82791697
tert-butyl 6-anilino-6-(3-chloro-2-methylphenyl)-2-azaspiro[3.3]heptane-2-carboxylate
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CID 53439643
tert-butyl 3-(6-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 155978021
tert-butyl 3-(2-methylnaphthalen-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608175
tert-butyl 4-(7-chloro-1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-2-carboxylate
CID 91412816
tert-butyl 4-(7-methyl-1H-indol-3-yl)piperidine-1-carboxylate
CID 143790491
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 3-hydroxy-3-[3-(2-methylpropyl)phenyl]azetidine-1-carboxylate
CID 104890831
tert-butyl 3-hydroxy-3-[3-(hydroxymethyl)thiophen-2-yl]azetidine-1-carboxylate
CID 135331679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate (CID 168941620) is tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)(c2c[nH]c3c(Cl)cccc23)C1.
What is the InChIKey of tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate?
The InChIKey is HLXGYNHTWQFCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-15(2,3)22-14(20)19-8-16(21,9-19)11-7-18-13-10(11)5-4-6-12(13)17/h4-7,18,21H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate?
tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate has a molecular weight of 322.79 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-chloro-1H-indol-3-yl)-3-hydroxyazetidine-1-carboxylate is sourced from PubChem (CID 168941620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).