N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide

C24H28BrN5O3 — CID 3822051

IUPACN-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide
SMILESCc1cccc(C)c1OCC(=O)/N=N/c1c(O)n(CN2CCN(C)CC2)c2ccc(Br)cc12
InChIInChI=1S/C24H28BrN5O3/c1-16-5-4-6-17(2)23(16)33-14-21(31)26-27-22-19-13-18(25)7-8-20(19)30(24(22)32)15-29-11-9-28(3)10-12-29/h4-8,13,32H,9-12,14-15H2,1-3H3/b27-26+
InChIKeyKXOKURJZANIITL-CYYJNZCTSA-N
MW514.42 g/mol
LogP4.62
Rot. Bonds6

About N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide

N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide (PubChem CID 3822051) has the molecular formula C24H28BrN5O3 and a molecular weight of 514.42 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide
PubChem CID3822051
Molecular FormulaC24H28BrN5O3
Molecular Weight514.42 g/mol
Exact Mass513.14
IUPAC NameN-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide
SMILESCc1cccc(C)c1OCC(=O)/N=N/c1c(O)n(CN2CCN(C)CC2)c2ccc(Br)cc12
InChIInChI=1S/C24H28BrN5O3/c1-16-5-4-6-17(2)23(16)33-14-21(31)26-27-22-19-13-18(25)7-8-20(19)30(24(22)32)15-29-11-9-28(3)10-12-29/h4-8,13,32H,9-12,14-15H2,1-3H3/b27-26+
InChIKeyKXOKURJZANIITL-CYYJNZCTSA-N
XLogP4.62
TPSA82.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 54.62
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]imino-2-(2,6-dimethylphenoxy)acetamide?
The IUPAC name of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide (CID 3822051) is N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide?
The canonical SMILES for N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide is Cc1cccc(C)c1OCC(=O)/N=N/c1c(O)n(CN2CCN(C)CC2)c2ccc(Br)cc12.
What is the InChIKey of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide?
The InChIKey is KXOKURJZANIITL-CYYJNZCTSA-N. The full InChI is InChI=1S/C24H28BrN5O3/c1-16-5-4-6-17(2)23(16)33-14-21(31)26-27-22-19-13-18(25)7-8-20(19)30(24(22)32)15-29-11-9-28(3)10-12-29/h4-8,13,32H,9-12,14-15H2,1-3H3/b27-26+.
What are the key properties of N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide?
N-[5-bromo-2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide has a molecular weight of 514.42 g/mol, XLogP of 4.62, 6 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]imino-2-(2,6-dimethylphenoxy)acetamide is sourced from PubChem (CID 3822051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).