N-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide

C26H18BrN3O5 — CID 137179336

IUPACN-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2ccc(=O)oc2c1)/N=N/c1c(O)n(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C26H18BrN3O5/c27-18-9-5-16(6-10-18)14-30-21-4-2-1-3-20(21)25(26(30)33)29-28-23(31)15-34-19-11-7-17-8-12-24(32)35-22(17)13-19/h1-13,33H,14-15H2/b29-28+
InChIKeyGSFWHDMCBBFWAI-ZQHSETAFSA-N
MW532.35 g/mol
LogP5.95
Rot. Bonds6

About N-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide

N-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide (PubChem CID 137179336) has the molecular formula C26H18BrN3O5 and a molecular weight of 532.35 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
PubChem CID137179336
Molecular FormulaC26H18BrN3O5
Molecular Weight532.35 g/mol
Exact Mass531.04
IUPAC NameN-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide
SMILESO=C(COc1ccc2ccc(=O)oc2c1)/N=N/c1c(O)n(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C26H18BrN3O5/c27-18-9-5-16(6-10-18)14-30-21-4-2-1-3-20(21)25(26(30)33)29-28-23(31)15-34-19-11-7-17-8-12-24(32)35-22(17)13-19/h1-13,33H,14-15H2/b29-28+
InChIKeyGSFWHDMCBBFWAI-ZQHSETAFSA-N
XLogP5.95
TPSA106.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.35
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-((2-oxo-2H-chromen-7-yl)oxy)-N'-(2-oxoindolin-3-ylidene)acetohydrazide (5a)
CID 137179324
(Z)-N'-(5-methyl-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5b)
CID 137179325
(Z)-N'-(5-fluoro-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5d)
CID 137179327
(Z)-N'-(5-bromo-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5f)
CID 137179329
(Z)-N'-(1-methyl-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5h)
CID 137179331
(Z)-N'-(1-benzyl-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5i)
CID 137179332
(Z)-N'-(1-(2-fluorobenzyl)-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5j)
CID 137179333
(Z)-N'-(1-(3-fluorobenzyl)-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5k)
CID 137179334
(Z)-N'-(1-(2-chlorobenzyl)-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5l)
CID 137179335
(Z)-N'-(1-(2-fluorobenzyl)-5-methyl-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5n)
CID 137179337
(Z)-N'-(1-(3-fluorobenzyl)-5-methyl-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5o)
CID 137179338
(Z)-N'-(5-chloro-1-(2-fluorobenzyl)-2-oxoindolin-3-ylidene)-2-((2-oxo-2H-chromen-7-yl)oxy)acetohydrazide (5p)
CID 137179339

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide (CID 137179336) is N-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide is O=C(COc1ccc2ccc(=O)oc2c1)/N=N/c1c(O)n(Cc2ccc(Br)cc2)c2ccccc12.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
The InChIKey is GSFWHDMCBBFWAI-ZQHSETAFSA-N. The full InChI is InChI=1S/C26H18BrN3O5/c27-18-9-5-16(6-10-18)14-30-21-4-2-1-3-20(21)25(26(30)33)29-28-23(31)15-34-19-11-7-17-8-12-24(32)35-22(17)13-19/h1-13,33H,14-15H2/b29-28+.
What are the key properties of N-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide?
N-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide has a molecular weight of 532.35 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 137179336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).