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

C27H32ClN5O5 — CID 68765218

IUPACmethyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]ccc2c1N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H32ClN5O5/c1-27(2,3)38-26(36)31-21(15-17-5-7-18(28)8-6-17)24(34)33-13-11-32(12-14-33)22-19-9-10-29-23(19)30-16-20(22)25(35)37-4/h5-10,16,21H,11-15H2,1-4H3,(H,29,30)(H,31,36)
InChIKeyQMIUGVRZQUIPPF-UHFFFAOYSA-N
MW542.04 g/mol
LogP3.79
Rot. Bonds6

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

methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 68765218) has the molecular formula C27H32ClN5O5 and a molecular weight of 542.04 g/mol. Its IUPAC name is methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID68765218
Molecular FormulaC27H32ClN5O5
Molecular Weight542.04 g/mol
Exact Mass541.21
IUPAC Namemethyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCOC(=O)c1cnc2[nH]ccc2c1N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H32ClN5O5/c1-27(2,3)38-26(36)31-21(15-17-5-7-18(28)8-6-17)24(34)33-13-11-32(12-14-33)22-19-9-10-29-23(19)30-16-20(22)25(35)37-4/h5-10,16,21H,11-15H2,1-4H3,(H,29,30)(H,31,36)
InChIKeyQMIUGVRZQUIPPF-UHFFFAOYSA-N
XLogP3.79
TPSA116.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 68758741
[1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamic acid
CID 68759533
tert-butyl N-[1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 67539464
tert-butyl N-[3-(4-chlorophenyl)-1-oxo-1-[4-(5-thiophen-3-ylpyrimidin-4-yl)piperazin-1-yl]propan-2-yl]carbamate
CID 67540637
tert-butyl N-[(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31806428
tert-butyl N-[3-(4-chlorophenyl)-1-[4-(6-cyanothieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 67539318
(2S)-1-[4-(5-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]-2-(4-chlorophenyl)propan-1-one
CID 174623019
tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-(2-methoxycarbonylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21060127
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
2-(4-chlorophenyl)-3-(propan-2-ylamino)-1-[4-(5-propan-2-yloxy-1H-pyrrolo[2,3-b]pyridin-4-yl)piperazin-1-yl]propan-1-one
CID 68783106
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 58648602

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 68765218) is methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2[nH]ccc2c1N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is QMIUGVRZQUIPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O5/c1-27(2,3)38-26(36)31-21(15-17-5-7-18(28)8-6-17)24(34)33-13-11-32(12-14-33)22-19-9-10-29-23(19)30-16-20(22)25(35)37-4/h5-10,16,21H,11-15H2,1-4H3,(H,29,30)(H,31,36).
What are the key properties of methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 542.04 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 68765218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).