N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide

C34H24Br2N6O8 — CID 136911774

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1ccc(O[C@H]2OCCO[C@H]2Oc2ccc(C(=O)/N=N/c3c(O)[nH]c4ccc(Br)cc34)cc2)cc1
InChIInChI=1S/C34H24Br2N6O8/c35-19-5-11-25-23(15-19)27(31(45)37-25)39-41-29(43)17-1-7-21(8-2-17)49-33-34(48-14-13-47-33)50-22-9-3-18(4-10-22)30(44)42-40-28-24-16-20(36)6-12-26(24)38-32(28)46/h1-12,15-16,33-34,37-38,45-46H,13-14H2/b41-39+,42-40+/t33-,34+
InChIKeyWRSKZGUBCODOKS-RJBYSJFGSA-N
MW804.41 g/mol
LogP8.59
Rot. Bonds8

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide (PubChem CID 136911774) has the molecular formula C34H24Br2N6O8 and a molecular weight of 804.41 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide
PubChem CID136911774
Molecular FormulaC34H24Br2N6O8
Molecular Weight804.41 g/mol
Exact Mass802.00
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide
SMILESO=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1ccc(O[C@H]2OCCO[C@H]2Oc2ccc(C(=O)/N=N/c3c(O)[nH]c4ccc(Br)cc34)cc2)cc1
InChIInChI=1S/C34H24Br2N6O8/c35-19-5-11-25-23(15-19)27(31(45)37-25)39-41-29(43)17-1-7-21(8-2-17)49-33-34(48-14-13-47-33)50-22-9-3-18(4-10-22)30(44)42-40-28-24-16-20(36)6-12-26(24)38-32(28)46/h1-12,15-16,33-34,37-38,45-46H,13-14H2/b41-39+,42-40+/t33-,34+
InChIKeyWRSKZGUBCODOKS-RJBYSJFGSA-N
XLogP8.59
TPSA192.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.41
LogP ≤ 58.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1368694
3-bromo-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1034759
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-hydroxybenzamide
CID 1381490
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide
CID 155534994
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 137172327
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 1356481
N,N'-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]decanediamide
CID 4014458
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-morpholin-4-ium-4-ylacetamide
CID 135619155
N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]pyridine-4-carboxamide
CID 137172272
2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
CID 137226370
N-[(2-hydroxy-5-iodo-1H-indol-3-yl)imino]-4-(trifluoromethoxy)benzamide
CID 135532875
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-cyclohexylphenoxy)acetamide
CID 137172279

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide (CID 136911774) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide is O=C(/N=N/c1c(O)[nH]c2ccc(Br)cc12)c1ccc(O[C@H]2OCCO[C@H]2Oc2ccc(C(=O)/N=N/c3c(O)[nH]c4ccc(Br)cc34)cc2)cc1.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide?
The InChIKey is WRSKZGUBCODOKS-RJBYSJFGSA-N. The full InChI is InChI=1S/C34H24Br2N6O8/c35-19-5-11-25-23(15-19)27(31(45)37-25)39-41-29(43)17-1-7-21(8-2-17)49-33-34(48-14-13-47-33)50-22-9-3-18(4-10-22)30(44)42-40-28-24-16-20(36)6-12-26(24)38-32(28)46/h1-12,15-16,33-34,37-38,45-46H,13-14H2/b41-39+,42-40+/t33-,34+.
What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide has a molecular weight of 804.41 g/mol, XLogP of 8.59, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[[(2S,3R)-3-[4-[(5-bromo-2-hydroxy-1H-indol-3-yl)iminocarbamoyl]phenoxy]-1,4-dioxan-2-yl]oxy]benzamide is sourced from PubChem (CID 136911774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).