tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate

C18H17ClN2O3 — CID 58215545

IUPACtert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cncc(O)c2)cc2ccc(Cl)cc21
InChIInChI=1S/C18H17ClN2O3/c1-18(2,3)24-17(23)21-15(12-6-14(22)10-20-9-12)7-11-4-5-13(19)8-16(11)21/h4-10,22H,1-3H3
InChIKeyDAQBSOKFGHIJQS-UHFFFAOYSA-N
MW344.80 g/mol
LogP4.85
Rot. Bonds1

About tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate

tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate (PubChem CID 58215545) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
PubChem CID58215545
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Nametert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2cncc(O)c2)cc2ccc(Cl)cc21
InChIInChI=1S/C18H17ClN2O3/c1-18(2,3)24-17(23)21-15(12-6-14(22)10-20-9-12)7-11-4-5-13(19)8-16(11)21/h4-10,22H,1-3H3
InChIKeyDAQBSOKFGHIJQS-UHFFFAOYSA-N
XLogP4.85
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate (CID 58215545) is tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2cncc(O)c2)cc2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate?
The InChIKey is DAQBSOKFGHIJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-18(2,3)24-17(23)21-15(12-6-14(22)10-20-9-12)7-11-4-5-13(19)8-16(11)21/h4-10,22H,1-3H3.
What are the key properties of tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate?
tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 4.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-2-(5-hydroxy-3-pyridinyl)indole-1-carboxylate is sourced from PubChem (CID 58215545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).