N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide

C20H21BrN6O2 — CID 2012392

IUPACN-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide
SMILESCN1CCN(Cn2c(O)c(/N=N/C(=O)c3ccccn3)c3cc(Br)ccc32)CC1
InChIInChI=1S/C20H21BrN6O2/c1-25-8-10-26(11-9-25)13-27-17-6-5-14(21)12-15(17)18(20(27)29)23-24-19(28)16-4-2-3-7-22-16/h2-7,12,29H,8-11,13H2,1H3/b24-23+
InChIKeyJGEFOCSVFXAYRX-WCWDXBQESA-N
MW457.33 g/mol
LogP3.63
Rot. Bonds4

About N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide

N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide (PubChem CID 2012392) has the molecular formula C20H21BrN6O2 and a molecular weight of 457.33 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide.

Molecular Properties

Compound NameN-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide
PubChem CID2012392
Molecular FormulaC20H21BrN6O2
Molecular Weight457.33 g/mol
Exact Mass456.09
IUPAC NameN-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide
SMILESCN1CCN(Cn2c(O)c(/N=N/C(=O)c3ccccn3)c3cc(Br)ccc32)CC1
InChIInChI=1S/C20H21BrN6O2/c1-25-8-10-26(11-9-25)13-27-17-6-5-14(21)12-15(17)18(20(27)29)23-24-19(28)16-4-2-3-7-22-16/h2-7,12,29H,8-11,13H2,1H3/b24-23+
InChIKeyJGEFOCSVFXAYRX-WCWDXBQESA-N
XLogP3.63
TPSA86.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide?
The IUPAC name of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide (CID 2012392) is N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide.
What is the SMILES notation for N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide?
The canonical SMILES for N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide is CN1CCN(Cn2c(O)c(/N=N/C(=O)c3ccccn3)c3cc(Br)ccc32)CC1.
What is the InChIKey of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide?
The InChIKey is JGEFOCSVFXAYRX-WCWDXBQESA-N. The full InChI is InChI=1S/C20H21BrN6O2/c1-25-8-10-26(11-9-25)13-27-17-6-5-14(21)12-15(17)18(20(27)29)23-24-19(28)16-4-2-3-7-22-16/h2-7,12,29H,8-11,13H2,1H3/b24-23+.
What are the key properties of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide?
N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide has a molecular weight of 457.33 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminopyridine-2-carboxamide is sourced from PubChem (CID 2012392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).