tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate

C19H23ClN4O5 — CID 59693943

IUPACtert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate
SMILESCOc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C19H23ClN4O5/c1-19(2,3)29-18(27)24-7-5-23(6-8-24)17(26)15(25)11-9-21-14-13(11)12(28-4)10-22-16(14)20/h9-10,21H,5-8H2,1-4H3
InChIKeyZHQHOWGAVFLLBB-UHFFFAOYSA-N
MW422.87 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate (PubChem CID 59693943) has the molecular formula C19H23ClN4O5 and a molecular weight of 422.87 g/mol. Its IUPAC name is tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate
PubChem CID59693943
Molecular FormulaC19H23ClN4O5
Molecular Weight422.87 g/mol
Exact Mass422.14
IUPAC Nametert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate
SMILESCOc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C19H23ClN4O5/c1-19(2,3)29-18(27)24-7-5-23(6-8-24)17(26)15(25)11-9-21-14-13(11)12(28-4)10-22-16(14)20/h9-10,21H,5-8H2,1-4H3
InChIKeyZHQHOWGAVFLLBB-UHFFFAOYSA-N
XLogP2.49
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazin-1-yl]-3-phenylprop-2-enenitrile
CID 74370997
1-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-[(2E)-2-ethenylpenta-2,4-dienoyl]piperazin-1-yl]ethane-1,2-dione
CID 143573427
1-(4-benzylpiperazin-1-yl)-2-(4,7-dimethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 71199082
1-[4-methoxy-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione
CID 91011492
tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;tributyl(pyrazin-2-yl)stannane
CID 159041567
3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N'-hydroxy-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboximidamide
CID 136626172
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyridazin-4-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 6321193
1-[4-(3-chloroisoquinolin-1-yl)piperazin-1-yl]-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5279800
1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 153179425
1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione
CID 70934773
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958756
1-[4-methoxy-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
CID 5279788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate (CID 59693943) is tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate is COc1cnc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c12.
What is the InChIKey of tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate?
The InChIKey is ZHQHOWGAVFLLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O5/c1-19(2,3)29-18(27)24-7-5-23(6-8-24)17(26)15(25)11-9-21-14-13(11)12(28-4)10-22-16(14)20/h9-10,21H,5-8H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate has a molecular weight of 422.87 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(7-chloro-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 59693943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).