N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide

C25H22ClN3O3 — CID 135571523

IUPACN-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)/N=N/c2c(O)n(Cc3ccccc3C)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C25H22ClN3O3/c1-16-7-10-20(11-8-16)32-15-23(30)27-28-24-21-13-19(26)9-12-22(21)29(25(24)31)14-18-6-4-3-5-17(18)2/h3-13,31H,14-15H2,1-2H3/b28-27+
InChIKeyMBZFBXPGTOXSAR-BYYHNAKLSA-N
MW447.92 g/mol
LogP6.35
Rot. Bonds6

About N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide

N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide (PubChem CID 135571523) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide
PubChem CID135571523
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC NameN-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)/N=N/c2c(O)n(Cc3ccccc3C)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C25H22ClN3O3/c1-16-7-10-20(11-8-16)32-15-23(30)27-28-24-21-13-19(26)9-12-22(21)29(25(24)31)14-18-6-4-3-5-17(18)2/h3-13,31H,14-15H2,1-2H3/b28-27+
InChIKeyMBZFBXPGTOXSAR-BYYHNAKLSA-N
XLogP6.35
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 56.35
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 N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide (CID 135571523) is N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)/N=N/c2c(O)n(Cc3ccccc3C)c3ccc(Cl)cc23)cc1.
What is the InChIKey of N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide?
The InChIKey is MBZFBXPGTOXSAR-BYYHNAKLSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-16-7-10-20(11-8-16)32-15-23(30)27-28-24-21-13-19(26)9-12-22(21)29(25(24)31)14-18-6-4-3-5-17(18)2/h3-13,31H,14-15H2,1-2H3/b28-27+.
What are the key properties of N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide?
N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide has a molecular weight of 447.92 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 135571523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).