5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

C15H15ClN4O4 — CID 140544397

IUPAC5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESCN1CCN(C(=O)C(=O)c2c[nH]c3c(C(=O)O)cc(Cl)nc23)CC1
InChIInChI=1S/C15H15ClN4O4/c1-19-2-4-20(5-3-19)14(22)13(21)9-7-17-11-8(15(23)24)6-10(16)18-12(9)11/h6-7,17H,2-5H2,1H3,(H,23,24)
InChIKeyFSUKYSKHLMVTPM-UHFFFAOYSA-N
MW350.76 g/mol
LogP0.87
Rot. Bonds3

About 5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (PubChem CID 140544397) has the molecular formula C15H15ClN4O4 and a molecular weight of 350.76 g/mol. Its IUPAC name is 5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
PubChem CID140544397
Molecular FormulaC15H15ClN4O4
Molecular Weight350.76 g/mol
Exact Mass350.08
IUPAC Name5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESCN1CCN(C(=O)C(=O)c2c[nH]c3c(C(=O)O)cc(Cl)nc23)CC1
InChIInChI=1S/C15H15ClN4O4/c1-19-2-4-20(5-3-19)14(22)13(21)9-7-17-11-8(15(23)24)6-10(16)18-12(9)11/h6-7,17H,2-5H2,1H3,(H,23,24)
InChIKeyFSUKYSKHLMVTPM-UHFFFAOYSA-N
XLogP0.87
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5495829
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 59693821
(4-benzoyl-piperazin-1-yl)-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-ethane-1,2-dione
CID 59693829
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 59694032
US10174026, Example 99
CID 85469291
US10174026, Example 112
CID 117637289
US10174026, Example 114
CID 117637337
3-chloro-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 53412620
2-(Piperidylcarbonyl)pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 117630732
US10174026, Example 124
CID 117630872
US10174026, Example 44
CID 117630922
US10174026, Example 116
CID 117631163

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (CID 140544397) is 5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is CN1CCN(C(=O)C(=O)c2c[nH]c3c(C(=O)O)cc(Cl)nc23)CC1.
What is the InChIKey of 5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is FSUKYSKHLMVTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O4/c1-19-2-4-20(5-3-19)14(22)13(21)9-7-17-11-8(15(23)24)6-10(16)18-12(9)11/h6-7,17H,2-5H2,1H3,(H,23,24).
What are the key properties of 5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 350.76 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 140544397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).