methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate

C23H23N3O2 — CID 122584776

IUPACmethyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3c(C4=CC5CCC(C4)N5)ccnc32)cc1
InChIInChI=1S/C23H23N3O2/c1-28-23(27)16-4-2-15(3-5-16)14-26-11-9-21-20(8-10-24-22(21)26)17-12-18-6-7-19(13-17)25-18/h2-5,8-12,18-19,25H,6-7,13-14H2,1H3
InChIKeyNLCKSKMFIQRDCA-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.78
Rot. Bonds4

About methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate

methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (PubChem CID 122584776) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
PubChem CID122584776
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Namemethyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3c(C4=CC5CCC(C4)N5)ccnc32)cc1
InChIInChI=1S/C23H23N3O2/c1-28-23(27)16-4-2-15(3-5-16)14-26-11-9-21-20(8-10-24-22(21)26)17-12-18-6-7-19(13-17)25-18/h2-5,8-12,18-19,25H,6-7,13-14H2,1H3
InChIKeyNLCKSKMFIQRDCA-UHFFFAOYSA-N
XLogP3.78
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584836
tert-butyl 3-[1-[(4-methoxycarbonylphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]-6-azabicyclo[3.1.1]hept-2-ene-6-carboxylate
CID 144859786
methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride
CID 122584751
methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 123638775
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148265
methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 129128707
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584848
methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148276
methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate
CID 118148213
methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148356
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
4-[(4-bromopyrrolo[2,3-b]pyridin-1-yl)methyl]benzoic acid
CID 118140132

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (CID 122584776) is methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc3c(C4=CC5CCC(C4)N5)ccnc32)cc1.
What is the InChIKey of methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The InChIKey is NLCKSKMFIQRDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-28-23(27)16-4-2-15(3-5-16)14-26-11-9-21-20(8-10-24-22(21)26)17-12-18-6-7-19(13-17)25-18/h2-5,8-12,18-19,25H,6-7,13-14H2,1H3.
What are the key properties of methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate has a molecular weight of 373.46 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 122584776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).