4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide

C20H19Cl2N3O4 — CID 4503940

IUPAC4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide
SMILESCOc1ccc2c(c1)c(/N=N/C(=O)CCCOc1ccc(Cl)cc1Cl)c(O)n2C
InChIInChI=1S/C20H19Cl2N3O4/c1-25-16-7-6-13(28-2)11-14(16)19(20(25)27)24-23-18(26)4-3-9-29-17-8-5-12(21)10-15(17)22/h5-8,10-11,27H,3-4,9H2,1-2H3/b24-23+
InChIKeyNLCNOOCOHWQCEW-WCWDXBQESA-N
MW436.30 g/mol
LogP5.67
Rot. Bonds7

About 4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide

4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide (PubChem CID 4503940) has the molecular formula C20H19Cl2N3O4 and a molecular weight of 436.30 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide
PubChem CID4503940
Molecular FormulaC20H19Cl2N3O4
Molecular Weight436.30 g/mol
Exact Mass435.08
IUPAC Name4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide
SMILESCOc1ccc2c(c1)c(/N=N/C(=O)CCCOc1ccc(Cl)cc1Cl)c(O)n2C
InChIInChI=1S/C20H19Cl2N3O4/c1-25-16-7-6-13(28-2)11-14(16)19(20(25)27)24-23-18(26)4-3-9-29-17-8-5-12(21)10-15(17)22/h5-8,10-11,27H,3-4,9H2,1-2H3/b24-23+
InChIKeyNLCNOOCOHWQCEW-WCWDXBQESA-N
XLogP5.67
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.30
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminohexanamide
CID 4504327
2-chloro-N-[6-[(2-hydroxy-5-methoxy-1-methylindol-3-yl)diazenyl]-6-oxohexyl]benzamide
CID 4504332
2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-pentylindol-3-yl)iminoacetamide
CID 4506316
N,N'-bis[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)imino]pentanediamide
CID 4505123
2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide
CID 4504996
N,N'-bis[(2-hydroxy-1,5-dimethylindol-3-yl)imino]hexanediamide
CID 4500205
2-(2,4-dichlorophenoxy)-N-[2-hydroxy-5-methyl-1-(3-methylbutyl)indol-3-yl]iminoacetamide
CID 4503375
1-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminoguanidine
CID 4113708
2,4-dichloro-1-[3-(4-methoxyphenoxy)propoxy]benzene
CID 2252113
2-chloro-N-[3-[(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)diazenyl]-3-oxopropyl]benzamide
CID 4505298
N-[2-[4-(2,4-dichlorophenoxy)butanoylamino]ethyl]-4-methoxybenzamide
CID 55878941
2-(2,4-dichlorophenoxy)-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 4121652

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide (CID 4503940) is 4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide is COc1ccc2c(c1)c(/N=N/C(=O)CCCOc1ccc(Cl)cc1Cl)c(O)n2C.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide?
The InChIKey is NLCNOOCOHWQCEW-WCWDXBQESA-N. The full InChI is InChI=1S/C20H19Cl2N3O4/c1-25-16-7-6-13(28-2)11-14(16)19(20(25)27)24-23-18(26)4-3-9-29-17-8-5-12(21)10-15(17)22/h5-8,10-11,27H,3-4,9H2,1-2H3/b24-23+.
What are the key properties of 4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide?
4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide has a molecular weight of 436.30 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-(2-hydroxy-5-methoxy-1-methylindol-3-yl)iminobutanamide is sourced from PubChem (CID 4503940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).