2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide

C21H22ClN3O4 — CID 4504996

IUPAC2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide
SMILESCOc1ccc2c(c1)c(/N=N/C(=O)COc1ccc(Cl)cc1C)c(O)n2C(C)C
InChIInChI=1S/C21H22ClN3O4/c1-12(2)25-17-7-6-15(28-4)10-16(17)20(21(25)27)24-23-19(26)11-29-18-8-5-14(22)9-13(18)3/h5-10,12,27H,11H2,1-4H3/b24-23+
InChIKeyMBSSCIVVERTYQC-WCWDXBQESA-N
MW415.88 g/mol
LogP5.59
Rot. Bonds6

About 2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide

2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide (PubChem CID 4504996) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide
PubChem CID4504996
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide
SMILESCOc1ccc2c(c1)c(/N=N/C(=O)COc1ccc(Cl)cc1C)c(O)n2C(C)C
InChIInChI=1S/C21H22ClN3O4/c1-12(2)25-17-7-6-15(28-4)10-16(17)20(21(25)27)24-23-19(26)11-29-18-8-5-14(22)9-13(18)3/h5-10,12,27H,11H2,1-4H3/b24-23+
InChIKeyMBSSCIVVERTYQC-WCWDXBQESA-N
XLogP5.59
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide (CID 4504996) is 2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide is COc1ccc2c(c1)c(/N=N/C(=O)COc1ccc(Cl)cc1C)c(O)n2C(C)C.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide?
The InChIKey is MBSSCIVVERTYQC-WCWDXBQESA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-12(2)25-17-7-6-15(28-4)10-16(17)20(21(25)27)24-23-19(26)11-29-18-8-5-14(22)9-13(18)3/h5-10,12,27H,11H2,1-4H3/b24-23+.
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide?
2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide has a molecular weight of 415.88 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-methoxy-1-propan-2-ylindol-3-yl)iminoacetamide is sourced from PubChem (CID 4504996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).