2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide

C26H28Br2N4O2 — CID 136824875

IUPAC2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide
SMILESCC1(C)C[C@H]2C[C@](C)(CN2Cn2c(O)c(/N=N/C(=O)c3ccccc3Br)c3cc(Br)ccc32)C1
InChIInChI=1S/C26H28Br2N4O2/c1-25(2)11-17-12-26(3,13-25)14-31(17)15-32-21-9-8-16(27)10-19(21)22(24(32)34)29-30-23(33)18-6-4-5-7-20(18)28/h4-10,17,34H,11-15H2,1-3H3/b30-29+/t17-,26-/m0/s1
InChIKeyJGSHXQLYBQIJHR-QPTIEVQISA-N
MW588.34 g/mol
LogP7.65
Rot. Bonds4

About 2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide

2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide (PubChem CID 136824875) has the molecular formula C26H28Br2N4O2 and a molecular weight of 588.34 g/mol. Its IUPAC name is 2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide.

Molecular Properties

Compound Name2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide
PubChem CID136824875
Molecular FormulaC26H28Br2N4O2
Molecular Weight588.34 g/mol
Exact Mass586.06
IUPAC Name2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide
SMILESCC1(C)C[C@H]2C[C@](C)(CN2Cn2c(O)c(/N=N/C(=O)c3ccccc3Br)c3cc(Br)ccc32)C1
InChIInChI=1S/C26H28Br2N4O2/c1-25(2)11-17-12-26(3,13-25)14-31(17)15-32-21-9-8-16(27)10-19(21)22(24(32)34)29-30-23(33)18-6-4-5-7-20(18)28/h4-10,17,34H,11-15H2,1-3H3/b30-29+/t17-,26-/m0/s1
InChIKeyJGSHXQLYBQIJHR-QPTIEVQISA-N
XLogP7.65
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.34
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide?
The IUPAC name of 2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide (CID 136824875) is 2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide.
What is the SMILES notation for 2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide?
The canonical SMILES for 2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide is CC1(C)C[C@H]2C[C@](C)(CN2Cn2c(O)c(/N=N/C(=O)c3ccccc3Br)c3cc(Br)ccc32)C1.
What is the InChIKey of 2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide?
The InChIKey is JGSHXQLYBQIJHR-QPTIEVQISA-N. The full InChI is InChI=1S/C26H28Br2N4O2/c1-25(2)11-17-12-26(3,13-25)14-31(17)15-32-21-9-8-16(27)10-19(21)22(24(32)34)29-30-23(33)18-6-4-5-7-20(18)28/h4-10,17,34H,11-15H2,1-3H3/b30-29+/t17-,26-/m0/s1.
What are the key properties of 2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide?
2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide has a molecular weight of 588.34 g/mol, XLogP of 7.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-bromo-2-hydroxy-1-[[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]indol-3-yl]iminobenzamide is sourced from PubChem (CID 136824875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).