N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide

C27H24N6O5 — CID 170452559

IUPACN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H24N6O5/c34-25(30-11-13-31(14-12-30)27(36)19-5-2-1-3-6-19)18-32-17-21-15-22(9-10-24(21)29-32)28-26(35)20-7-4-8-23(16-20)33(37)38/h1-10,15-17H,11-14,18H2,(H,28,35)
InChIKeyTUROMDAKFFLACO-UHFFFAOYSA-N
MW512.53 g/mol
LogP3.18
Rot. Bonds6

About N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide

N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide (PubChem CID 170452559) has the molecular formula C27H24N6O5 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide
PubChem CID170452559
Molecular FormulaC27H24N6O5
Molecular Weight512.53 g/mol
Exact Mass512.18
IUPAC NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H24N6O5/c34-25(30-11-13-31(14-12-30)27(36)19-5-2-1-3-6-19)18-32-17-21-15-22(9-10-24(21)29-32)28-26(35)20-7-4-8-23(16-20)33(37)38/h1-10,15-17H,11-14,18H2,(H,28,35)
InChIKeyTUROMDAKFFLACO-UHFFFAOYSA-N
XLogP3.18
TPSA130.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide?
The IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide (CID 170452559) is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide is O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide?
The InChIKey is TUROMDAKFFLACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O5/c34-25(30-11-13-31(14-12-30)27(36)19-5-2-1-3-6-19)18-32-17-21-15-22(9-10-24(21)29-32)28-26(35)20-7-4-8-23(16-20)33(37)38/h1-10,15-17H,11-14,18H2,(H,28,35).
What are the key properties of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide?
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide has a molecular weight of 512.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-3-nitrobenzamide is sourced from PubChem (CID 170452559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).