4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide

C27H27N3O4 — CID 3515590

IUPAC4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide
SMILESCCOc1ccc(OCc2ccc(C(=O)/N=N/c3c(O)n(C(C)C)c4ccccc34)cc2)cc1
InChIInChI=1S/C27H27N3O4/c1-4-33-21-13-15-22(16-14-21)34-17-19-9-11-20(12-10-19)26(31)29-28-25-23-7-5-6-8-24(23)30(18(2)3)27(25)32/h5-16,18,32H,4,17H2,1-3H3/b29-28+
InChIKeyRAALDTVPCROOJB-ZQHSETAFSA-N
MW457.53 g/mol
LogP6.83
Rot. Bonds8

About 4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide

4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide (PubChem CID 3515590) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide.

Molecular Properties

Compound Name4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide
PubChem CID3515590
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide
SMILESCCOc1ccc(OCc2ccc(C(=O)/N=N/c3c(O)n(C(C)C)c4ccccc34)cc2)cc1
InChIInChI=1S/C27H27N3O4/c1-4-33-21-13-15-22(16-14-21)34-17-19-9-11-20(12-10-19)26(31)29-28-25-23-7-5-6-8-24(23)30(18(2)3)27(25)32/h5-16,18,32H,4,17H2,1-3H3/b29-28+
InChIKeyRAALDTVPCROOJB-ZQHSETAFSA-N
XLogP6.83
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.83
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

4-ethoxy-N-(1-ethyl-2-hydroxyindol-3-yl)iminobenzamide
CID 135577272
N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-5-(phenoxymethyl)furan-2-carboxamide
CID 135725844
ethyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 135784384
4-[(3-chlorophenyl)methoxy]-N-[2-hydroxy-1-[(4-methylpiperazin-1-yl)methyl]indol-3-yl]iminobenzamide
CID 135617053
methyl 2-[2-hydroxy-3-[(4-methoxybenzoyl)diazenyl]indol-1-yl]acetate
CID 1270570
N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methyl-4-oxophthalazine-1-carboxamide
CID 135582442
3-benzyl-N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-4-oxophthalazine-1-carboxamide
CID 3350383
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
methyl 2-[3-[[2-[(4-ethoxybenzoyl)amino]acetyl]diazenyl]-2-hydroxyindol-1-yl]acetate
CID 1417278
4-ethoxy-N-[(E)-(2-methyl-1-propan-2-ylindol-3-yl)methylideneamino]benzamide
CID 17246511
4-bromo-N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 4001444
N-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-2-(1-methylpyrrol-2-yl)acetamide
CID 135620100

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide?
The IUPAC name of 4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide (CID 3515590) is 4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide.
What is the SMILES notation for 4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide?
The canonical SMILES for 4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide is CCOc1ccc(OCc2ccc(C(=O)/N=N/c3c(O)n(C(C)C)c4ccccc34)cc2)cc1.
What is the InChIKey of 4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide?
The InChIKey is RAALDTVPCROOJB-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-4-33-21-13-15-22(16-14-21)34-17-19-9-11-20(12-10-19)26(31)29-28-25-23-7-5-6-8-24(23)30(18(2)3)27(25)32/h5-16,18,32H,4,17H2,1-3H3/b29-28+.
What are the key properties of 4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide?
4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide has a molecular weight of 457.53 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxyphenoxy)methyl]-N-(2-hydroxy-1-propan-2-ylindol-3-yl)iminobenzamide is sourced from PubChem (CID 3515590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).