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

C23H22N2O2 — CID 70243109

IUPACbenzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3c[nH]c4ccccc34)CC1CC2
InChIInChI=1S/C23H22N2O2/c26-23(27-15-16-6-2-1-3-7-16)25-18-10-11-19(25)13-17(12-18)21-14-24-22-9-5-4-8-20(21)22/h1-9,12,14,18-19,24H,10-11,13,15H2
InChIKeyOSGYWBLPRNBGPE-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.12
Rot. Bonds3

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

benzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 70243109) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is benzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID70243109
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Namebenzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3c[nH]c4ccccc34)CC1CC2
InChIInChI=1S/C23H22N2O2/c26-23(27-15-16-6-2-1-3-7-16)25-18-10-11-19(25)13-17(12-18)21-14-24-22-9-5-4-8-20(21)22/h1-9,12,14,18-19,24H,10-11,13,15H2
InChIKeyOSGYWBLPRNBGPE-UHFFFAOYSA-N
XLogP5.12
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967107
benzyl 3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969768
benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969728
benzyl 3-(3-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967595
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422
benzyl 3-(4-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969772
benzyl 3-(3-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969087
benzyl 3-(3-cyano-2-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969404
benzyl 3-(4-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967166
benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968651
benzyl 3-(5-fluoro-2-formylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969011
benzyl 3-(2-cyano-5-methylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969438

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of benzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 70243109) is benzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for benzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for benzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3c[nH]c4ccccc34)CC1CC2.
What is the InChIKey of benzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is OSGYWBLPRNBGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c26-23(27-15-16-6-2-1-3-7-16)25-18-10-11-19(25)13-17(12-18)21-14-24-22-9-5-4-8-20(21)22/h1-9,12,14,18-19,24H,10-11,13,15H2.
What are the key properties of benzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
benzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1H-indol-3-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 70243109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).