N-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide

C30H30BrN5O4 — CID 3776733

IUPACN-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide
SMILESCc1cccc(C)c1OCC(=O)/N=N/c1c(O)n(CN2CC3CC(C2)c2cccc(=O)n2C3)c2ccc(Br)cc12
InChIInChI=1S/C30H30BrN5O4/c1-18-5-3-6-19(2)29(18)40-16-26(37)32-33-28-23-12-22(31)9-10-25(23)36(30(28)39)17-34-13-20-11-21(15-34)24-7-4-8-27(38)35(24)14-20/h3-10,12,20-21,39H,11,13-17H2,1-2H3/b33-32+
InChIKeyVVKBDADUJJKTKS-ULIFNZDWSA-N
MW604.51 g/mol
LogP5.65
Rot. Bonds6

About N-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide

N-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide (PubChem CID 3776733) has the molecular formula C30H30BrN5O4 and a molecular weight of 604.51 g/mol. Its IUPAC name is N-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide
PubChem CID3776733
Molecular FormulaC30H30BrN5O4
Molecular Weight604.51 g/mol
Exact Mass603.15
IUPAC NameN-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide
SMILESCc1cccc(C)c1OCC(=O)/N=N/c1c(O)n(CN2CC3CC(C2)c2cccc(=O)n2C3)c2ccc(Br)cc12
InChIInChI=1S/C30H30BrN5O4/c1-18-5-3-6-19(2)29(18)40-16-26(37)32-33-28-23-12-22(31)9-10-25(23)36(30(28)39)17-34-13-20-11-21(15-34)24-7-4-8-27(38)35(24)14-20/h3-10,12,20-21,39H,11,13-17H2,1-2H3/b33-32+
InChIKeyVVKBDADUJJKTKS-ULIFNZDWSA-N
XLogP5.65
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.51
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide?
The IUPAC name of N-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide (CID 3776733) is N-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide?
The canonical SMILES for N-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide is Cc1cccc(C)c1OCC(=O)/N=N/c1c(O)n(CN2CC3CC(C2)c2cccc(=O)n2C3)c2ccc(Br)cc12.
What is the InChIKey of N-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide?
The InChIKey is VVKBDADUJJKTKS-ULIFNZDWSA-N. The full InChI is InChI=1S/C30H30BrN5O4/c1-18-5-3-6-19(2)29(18)40-16-26(37)32-33-28-23-12-22(31)9-10-25(23)36(30(28)39)17-34-13-20-11-21(15-34)24-7-4-8-27(38)35(24)14-20/h3-10,12,20-21,39H,11,13-17H2,1-2H3/b33-32+.
What are the key properties of N-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide?
N-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide has a molecular weight of 604.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-hydroxy-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]indol-3-yl]imino-2-(2,6-dimethylphenoxy)acetamide is sourced from PubChem (CID 3776733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).