3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol

C24H18BrN3O3 — CID 138403079

IUPAC3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol
SMILESO/N=C(\c1ccc(Br)cc1)C(c1c[nH]c2ccc(O)cc12)c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C24H18BrN3O3/c25-14-3-1-13(2-4-14)24(28-31)23(19-11-26-21-7-5-15(29)9-17(19)21)20-12-27-22-8-6-16(30)10-18(20)22/h1-12,23,26-27,29-31H/b28-24+
InChIKeyQZOIXMDDCOOJTC-ZZIIXHQDSA-N
MW476.33 g/mol
LogP5.83
Rot. Bonds4

About 3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol

3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol (PubChem CID 138403079) has the molecular formula C24H18BrN3O3 and a molecular weight of 476.33 g/mol. Its IUPAC name is 3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol.

Molecular Properties

Compound Name3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol
PubChem CID138403079
Molecular FormulaC24H18BrN3O3
Molecular Weight476.33 g/mol
Exact Mass475.05
IUPAC Name3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol
SMILESO/N=C(\c1ccc(Br)cc1)C(c1c[nH]c2ccc(O)cc12)c1c[nH]c2ccc(O)cc12
InChIInChI=1S/C24H18BrN3O3/c25-14-3-1-13(2-4-14)24(28-31)23(19-11-26-21-7-5-15(29)9-17(19)21)20-12-27-22-8-6-16(30)10-18(20)22/h1-12,23,26-27,29-31H/b28-24+
InChIKeyQZOIXMDDCOOJTC-ZZIIXHQDSA-N
XLogP5.83
TPSA104.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.33
LogP ≤ 55.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]hydroxylamine
CID 85469647
(NZ)-N-[1-(4-fluorophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]hydroxylamine
CID 138403064
3-[(5-bromo-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 164522928
2-(5-hydroxy-1H-indol-3-yl)propanedioic acid
CID 91074600
3-[(2S)-1-aminopropan-2-yl]-1H-indol-5-ol
CID 23928157
3-[2-[4-[2,2-bis(5-hydroxy-1H-indol-3-yl)ethyl]phenyl]-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol
CID 155565501
3-fluoro-1H-indol-5-ol
CID 105429509
3-[(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 15949127
3-(3-amino-1,1,1-trifluoropropan-2-yl)-1H-indol-5-ol
CID 84737251
5-bromo-3-(3-methylbutan-2-yl)-1H-indole
CID 106985167
(1R)-1-(5-bromo-1H-indol-3-yl)ethanamine
CID 79018503
2-(5-bromo-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073394

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol?
The IUPAC name of 3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol (CID 138403079) is 3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol.
What is the SMILES notation for 3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol?
The canonical SMILES for 3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol is O/N=C(\c1ccc(Br)cc1)C(c1c[nH]c2ccc(O)cc12)c1c[nH]c2ccc(O)cc12.
What is the InChIKey of 3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol?
The InChIKey is QZOIXMDDCOOJTC-ZZIIXHQDSA-N. The full InChI is InChI=1S/C24H18BrN3O3/c25-14-3-1-13(2-4-14)24(28-31)23(19-11-26-21-7-5-15(29)9-17(19)21)20-12-27-22-8-6-16(30)10-18(20)22/h1-12,23,26-27,29-31H/b28-24+.
What are the key properties of 3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol?
3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol has a molecular weight of 476.33 g/mol, XLogP of 5.83, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-(4-bromophenyl)-2-hydroxyimino-1-(5-hydroxy-1H-indol-3-yl)ethyl]-1H-indol-5-ol is sourced from PubChem (CID 138403079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).