methyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C22H24ClN5O3 — CID 68760646

IUPACmethyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]ccc2c1N1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClN5O3/c1-31-22(30)17-13-26-20-16(6-7-25-20)19(17)27-8-10-28(11-9-27)21(29)18(24)12-14-2-4-15(23)5-3-14/h2-7,13,18H,8-12,24H2,1H3,(H,25,26)
InChIKeyNOPUWLBRWJAYIO-UHFFFAOYSA-N
MW441.92 g/mol
LogP2.22
Rot. Bonds5

About methyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

methyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 68760646) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is methyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID68760646
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Namemethyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]ccc2c1N1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H24ClN5O3/c1-31-22(30)17-13-26-20-16(6-7-25-20)19(17)27-8-10-28(11-9-27)21(29)18(24)12-14-2-4-15(23)5-3-14/h2-7,13,18H,8-12,24H2,1H3,(H,25,26)
InChIKeyNOPUWLBRWJAYIO-UHFFFAOYSA-N
XLogP2.22
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 68760646) is methyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2[nH]ccc2c1N1CCN(C(=O)C(N)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of methyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is NOPUWLBRWJAYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-31-22(30)17-13-26-20-16(6-7-25-20)19(17)27-8-10-28(11-9-27)21(29)18(24)12-14-2-4-15(23)5-3-14/h2-7,13,18H,8-12,24H2,1H3,(H,25,26).
What are the key properties of methyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 441.92 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 68760646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).