methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride

C27H29ClN4O2 — CID 122584751

IUPACmethyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cn2ccc3c(-c4ccc(CN5CCNCC5)cc4)ccnc32)cc1.Cl
InChIInChI=1S/C27H28N4O2.ClH/c1-33-27(32)23-8-4-21(5-9-23)19-31-15-11-25-24(10-12-29-26(25)31)22-6-2-20(3-7-22)18-30-16-13-28-14-17-30;/h2-12,15,28H,13-14,16-19H2,1H3;1H
InChIKeyUDWHEVOJDKDAGE-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.37
Rot. Bonds6

About methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride

methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride (PubChem CID 122584751) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride
PubChem CID122584751
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC Namemethyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cn2ccc3c(-c4ccc(CN5CCNCC5)cc4)ccnc32)cc1.Cl
InChIInChI=1S/C27H28N4O2.ClH/c1-33-27(32)23-8-4-21(5-9-23)19-31-15-11-25-24(10-12-29-26(25)31)22-6-2-20(3-7-22)18-30-16-13-28-14-17-30;/h2-12,15,28H,13-14,16-19H2,1H3;1H
InChIKeyUDWHEVOJDKDAGE-UHFFFAOYSA-N
XLogP4.37
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride with MolForge

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Related Compounds

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-(8-azabicyclo[3.2.1]oct-2-en-3-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584776
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
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584848
methyl 4-[[5-hydroxy-6-oxo-4-(piperazin-1-ylmethyl)pyrimidin-1-yl]methyl]benzoate
CID 156503533
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-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
CID 60711017
methyl 4-[[4-[4-[[4-(2-oxoethyl)phenyl]methyl]cyclohexyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 129128707
methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate
CID 118148213
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
CID 165144357

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride (CID 122584751) is methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride is COC(=O)c1ccc(Cn2ccc3c(-c4ccc(CN5CCNCC5)cc4)ccnc32)cc1.Cl.
What is the InChIKey of methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride?
The InChIKey is UDWHEVOJDKDAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2.ClH/c1-33-27(32)23-8-4-21(5-9-23)19-31-15-11-25-24(10-12-29-26(25)31)22-6-2-20(3-7-22)18-30-16-13-28-14-17-30;/h2-12,15,28H,13-14,16-19H2,1H3;1H.
What are the key properties of methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride?
methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride has a molecular weight of 477.01 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 122584751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).