methyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

C17H19NO3 — CID 70695770

IUPACmethyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1cc3ccccc3[nH]1)O2
InChIInChI=1S/C17H19NO3/c1-20-17(19)16-12(9-11-6-7-15(16)21-11)14-8-10-4-2-3-5-13(10)18-14/h2-5,8,11-12,15-16,18H,6-7,9H2,1H3/t11?,12-,15?,16+/m1/s1
InChIKeyKOKBPPDCKPRXAM-OXOOOYADSA-N
MW285.34 g/mol
LogP2.99
Rot. Bonds2

About methyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 70695770) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is methyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID70695770
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Namemethyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1c1cc3ccccc3[nH]1)O2
InChIInChI=1S/C17H19NO3/c1-20-17(19)16-12(9-11-6-7-15(16)21-11)14-8-10-4-2-3-5-13(10)18-14/h2-5,8,11-12,15-16,18H,6-7,9H2,1H3/t11?,12-,15?,16+/m1/s1
InChIKeyKOKBPPDCKPRXAM-OXOOOYADSA-N
XLogP2.99
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 70695770) is methyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(C[C@@H]1c1cc3ccccc3[nH]1)O2.
What is the InChIKey of methyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is KOKBPPDCKPRXAM-OXOOOYADSA-N. The full InChI is InChI=1S/C17H19NO3/c1-20-17(19)16-12(9-11-6-7-15(16)21-11)14-8-10-4-2-3-5-13(10)18-14/h2-5,8,11-12,15-16,18H,6-7,9H2,1H3/t11?,12-,15?,16+/m1/s1.
What are the key properties of methyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 70695770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).