methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate

C29H32N4O2 — CID 123638775

IUPACmethyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCCN1CCN(Cc2cccc(-c3ccnc4c3ccn4Cc3ccc(C(=O)OC)cc3)c2)CC1
InChIInChI=1S/C29H32N4O2/c1-3-31-15-17-32(18-16-31)20-23-5-4-6-25(19-23)26-11-13-30-28-27(26)12-14-33(28)21-22-7-9-24(10-8-22)29(34)35-2/h4-14,19H,3,15-18,20-21H2,1-2H3
InChIKeyBROYLROZXYCZON-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.68
Rot. Bonds7

About methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate

methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (PubChem CID 123638775) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
PubChem CID123638775
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC Namemethyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCCN1CCN(Cc2cccc(-c3ccnc4c3ccn4Cc3ccc(C(=O)OC)cc3)c2)CC1
InChIInChI=1S/C29H32N4O2/c1-3-31-15-17-32(18-16-31)20-23-5-4-6-25(19-23)26-11-13-30-28-27(26)12-14-33(28)21-22-7-9-24(10-8-22)29(34)35-2/h4-14,19H,3,15-18,20-21H2,1-2H3
InChIKeyBROYLROZXYCZON-UHFFFAOYSA-N
XLogP4.68
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride
CID 122584751
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-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584848
N-hydroxy-4-[[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 118148330
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-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148356
methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148340
N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584706
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
4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
CID 144859540
2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 135349861

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (CID 123638775) is methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is CCN1CCN(Cc2cccc(-c3ccnc4c3ccn4Cc3ccc(C(=O)OC)cc3)c2)CC1.
What is the InChIKey of methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The InChIKey is BROYLROZXYCZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-3-31-15-17-32(18-16-31)20-23-5-4-6-25(19-23)26-11-13-30-28-27(26)12-14-33(28)21-22-7-9-24(10-8-22)29(34)35-2/h4-14,19H,3,15-18,20-21H2,1-2H3.
What are the key properties of methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate has a molecular weight of 468.60 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 123638775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).