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

C21H22BrN5O2 — CID 1366014

IUPACN-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide
SMILESCN1CCN(Cn2c(O)c(/N=N/C(=O)c3ccccc3)c3cc(Br)ccc32)CC1
InChIInChI=1S/C21H22BrN5O2/c1-25-9-11-26(12-10-25)14-27-18-8-7-16(22)13-17(18)19(21(27)29)23-24-20(28)15-5-3-2-4-6-15/h2-8,13,29H,9-12,14H2,1H3/b24-23+
InChIKeyLULYXDQESDYKDN-WCWDXBQESA-N
MW456.34 g/mol
LogP4.24
Rot. Bonds4

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

N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide (PubChem CID 1366014) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide.

Molecular Properties

Compound NameN-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide
PubChem CID1366014
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC NameN-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide
SMILESCN1CCN(Cn2c(O)c(/N=N/C(=O)c3ccccc3)c3cc(Br)ccc32)CC1
InChIInChI=1S/C21H22BrN5O2/c1-25-9-11-26(12-10-25)14-27-18-8-7-16(22)13-17(18)19(21(27)29)23-24-20(28)15-5-3-2-4-6-15/h2-8,13,29H,9-12,14H2,1H3/b24-23+
InChIKeyLULYXDQESDYKDN-WCWDXBQESA-N
XLogP4.24
TPSA73.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]iminobenzamide?
The IUPAC name of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide (CID 1366014) is N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide.
What is the SMILES notation for N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide?
The canonical SMILES for N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide is CN1CCN(Cn2c(O)c(/N=N/C(=O)c3ccccc3)c3cc(Br)ccc32)CC1.
What is the InChIKey of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide?
The InChIKey is LULYXDQESDYKDN-WCWDXBQESA-N. The full InChI is InChI=1S/C21H22BrN5O2/c1-25-9-11-26(12-10-25)14-27-18-8-7-16(22)13-17(18)19(21(27)29)23-24-20(28)15-5-3-2-4-6-15/h2-8,13,29H,9-12,14H2,1H3/b24-23+.
What are the key properties of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide?
N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide has a molecular weight of 456.34 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]iminobenzamide is sourced from PubChem (CID 1366014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).