methyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

C17H17NO3 — CID 70693652

IUPACmethyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3[nH]2)CC2CCC1O2
InChIInChI=1S/C17H17NO3/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/h2-5,8,11,15,18H,6-7,9H2,1H3
InChIKeyNGQDNGWLIHIVFJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.05
Rot. Bonds2

About methyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 70693652) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID70693652
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namemethyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2cc3ccccc3[nH]2)CC2CCC1O2
InChIInChI=1S/C17H17NO3/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/h2-5,8,11,15,18H,6-7,9H2,1H3
InChIKeyNGQDNGWLIHIVFJ-UHFFFAOYSA-N
XLogP3.05
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

Caulerpin
CID 5326018
1-Ethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid
CID 10988999
Prodolic Acid
CID 37462
diethyl 2-[(2-phenyl-1H-indol-3-yl)methylidene]propanedioate
CID 13266383
2-[(4R)-1-ethyl-4-prop-2-enyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 44310762
methyl (2R,3R)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70691573
methyl (2S,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70695770
methyl (2R,3S)-3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 70695771
ethyl (2Z)-3-oxo-2-[(2-phenyl-1H-indol-3-yl)methylidene]butanoate
CID 102225968
6,7-Seco-Angustilobine B
CID 13891912
Methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
Methyl 4-(1H-indol-2-yl)benzoate
CID 11470727

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 70693652) is methyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2cc3ccccc3[nH]2)CC2CCC1O2.
What is the InChIKey of methyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is NGQDNGWLIHIVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/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/h2-5,8,11,15,18H,6-7,9H2,1H3.
What are the key properties of methyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-indol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70693652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).