N-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide

C29H31N3O4 — CID 135629759

IUPACN-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)/N=N/c1c(O)n(Cc2ccc(OCCC(C)C)cc2)c2ccccc12
InChIInChI=1S/C29H31N3O4/c1-20(2)16-17-35-23-14-12-22(13-15-23)18-32-25-10-6-5-9-24(25)28(29(32)34)31-30-27(33)19-36-26-11-7-4-8-21(26)3/h4-15,20,34H,16-19H2,1-3H3/b31-30+
InChIKeyMVFUINYADPLJMD-NVQSTNCTSA-N
MW485.58 g/mol
LogP6.82
Rot. Bonds10

About N-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide

N-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide (PubChem CID 135629759) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide
PubChem CID135629759
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC NameN-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide
SMILESCc1ccccc1OCC(=O)/N=N/c1c(O)n(Cc2ccc(OCCC(C)C)cc2)c2ccccc12
InChIInChI=1S/C29H31N3O4/c1-20(2)16-17-35-23-14-12-22(13-15-23)18-32-25-10-6-5-9-24(25)28(29(32)34)31-30-27(33)19-36-26-11-7-4-8-21(26)3/h4-15,20,34H,16-19H2,1-3H3/b31-30+
InChIKeyMVFUINYADPLJMD-NVQSTNCTSA-N
XLogP6.82
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(1-ethyl-2-hydroxy-5-methoxyindol-3-yl)imino-2-(2-methylphenoxy)acetamide
CID 4504457
N-[2-hydroxy-1-(morpholin-4-ylmethyl)indol-3-yl]imino-2-(2-methylphenoxy)acetamide
CID 3624940
[2-hydroxy-3-[[2-(4-methylphenoxy)acetyl]diazenyl]indol-1-yl]methyl-dimethylazanium
CID 135848863
2-(2-chlorophenoxy)-N-[1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]iminoacetamide
CID 135604198
2-(2-chlorophenoxy)-N-(1-ethyl-2-hydroxyindol-3-yl)iminoacetamide
CID 135674715
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-phenoxyacetamide
CID 963929
N-[5-bromo-1-[(2-chlorophenyl)methyl]-2-hydroxyindol-3-yl]imino-2-(2-methylphenoxy)acetamide
CID 135604139
2-(3,5-dimethylphenoxy)-N-[1-(2-ethoxyethyl)-2-hydroxyindol-3-yl]iminoacetamide
CID 135674746
methyl 2-[2-hydroxy-3-[[2-(4-propylphenoxy)acetyl]diazenyl]indol-1-yl]acetate
CID 135604049
N-[5-chloro-2-hydroxy-1-[(2-methylphenyl)methyl]indol-3-yl]imino-2-(4-methylphenoxy)acetamide
CID 135571523
2-(3,4-dimethylphenoxy)-N-(2-hydroxy-1-pentylindol-3-yl)iminoacetamide
CID 135726405
ethyl 2-[3-[[2-(2,4-dimethylphenoxy)acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
CID 135957357

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide?
The IUPAC name of N-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide (CID 135629759) is N-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide.
What is the SMILES notation for N-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide?
The canonical SMILES for N-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide is Cc1ccccc1OCC(=O)/N=N/c1c(O)n(Cc2ccc(OCCC(C)C)cc2)c2ccccc12.
What is the InChIKey of N-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide?
The InChIKey is MVFUINYADPLJMD-NVQSTNCTSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-20(2)16-17-35-23-14-12-22(13-15-23)18-32-25-10-6-5-9-24(25)28(29(32)34)31-30-27(33)19-36-26-11-7-4-8-21(26)3/h4-15,20,34H,16-19H2,1-3H3/b31-30+.
What are the key properties of N-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide?
N-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide has a molecular weight of 485.58 g/mol, XLogP of 6.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-[[4-(3-methylbutoxy)phenyl]methyl]indol-3-yl]imino-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 135629759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).