N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide

C23H18BrN5O4 — CID 155534994

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide
SMILESCOc1cccc(NC(=O)Nc2ccc(C(=O)/N=N/c3c(O)[nH]c4ccc(Br)cc34)cc2)c1
InChIInChI=1S/C23H18BrN5O4/c1-33-17-4-2-3-16(12-17)26-23(32)25-15-8-5-13(6-9-15)21(30)29-28-20-18-11-14(24)7-10-19(18)27-22(20)31/h2-12,27,31H,1H3,(H2,25,26,32)/b29-28+
InChIKeyNBMOLIWPJGMAOX-ZQHSETAFSA-N
MW508.33 g/mol
LogP6.21
Rot. Bonds5

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide (PubChem CID 155534994) has the molecular formula C23H18BrN5O4 and a molecular weight of 508.33 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide
PubChem CID155534994
Molecular FormulaC23H18BrN5O4
Molecular Weight508.33 g/mol
Exact Mass507.05
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide
SMILESCOc1cccc(NC(=O)Nc2ccc(C(=O)/N=N/c3c(O)[nH]c4ccc(Br)cc34)cc2)c1
InChIInChI=1S/C23H18BrN5O4/c1-33-17-4-2-3-16(12-17)26-23(32)25-15-8-5-13(6-9-15)21(30)29-28-20-18-11-14(24)7-10-19(18)27-22(20)31/h2-12,27,31H,1H3,(H2,25,26,32)/b29-28+
InChIKeyNBMOLIWPJGMAOX-ZQHSETAFSA-N
XLogP6.21
TPSA128.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.33
LogP ≤ 56.21
H-Bond Donors ≤ 54
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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Related Compounds

4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]benzamide
CID 155523855
3-bromo-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1034759
N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]pyridine-4-carboxamide
CID 137172272
N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-2-[4-[(4-methoxyphenyl)carbamoylamino]phenoxy]acetamide
CID 172638818
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
1-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-3-(3-methoxyphenyl)thiourea
CID 135763300
4-[(3-methoxyphenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17180581
4-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide
CID 17180805
4-[(3-methoxyphenyl)carbamoylamino]benzoic acid
CID 4286151
N-[2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 1385202
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
3-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 749764

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide (CID 155534994) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide is COc1cccc(NC(=O)Nc2ccc(C(=O)/N=N/c3c(O)[nH]c4ccc(Br)cc34)cc2)c1.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide?
The InChIKey is NBMOLIWPJGMAOX-ZQHSETAFSA-N. The full InChI is InChI=1S/C23H18BrN5O4/c1-33-17-4-2-3-16(12-17)26-23(32)25-15-8-5-13(6-9-15)21(30)29-28-20-18-11-14(24)7-10-19(18)27-22(20)31/h2-12,27,31H,1H3,(H2,25,26,32)/b29-28+.
What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide has a molecular weight of 508.33 g/mol, XLogP of 6.21, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-4-[(3-methoxyphenyl)carbamoylamino]benzamide is sourced from PubChem (CID 155534994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).