N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide

C27H27N3O2 — CID 45146926

IUPACN-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide
SMILESCc1ccc(C)c(OCCn2c(C)c(/C=N/NC(=O)c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C27H27N3O2/c1-19-13-14-20(2)26(17-19)32-16-15-30-21(3)24(23-11-7-8-12-25(23)30)18-28-29-27(31)22-9-5-4-6-10-22/h4-14,17-18H,15-16H2,1-3H3,(H,29,31)/b28-18+
InChIKeyMHWALCUQYPSEEK-MTDXEUNCSA-N
MW425.53 g/mol
LogP5.41
Rot. Bonds7

About N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide

N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide (PubChem CID 45146926) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide
PubChem CID45146926
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC NameN-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide
SMILESCc1ccc(C)c(OCCn2c(C)c(/C=N/NC(=O)c3ccccc3)c3ccccc32)c1
InChIInChI=1S/C27H27N3O2/c1-19-13-14-20(2)26(17-19)32-16-15-30-21(3)24(23-11-7-8-12-25(23)30)18-28-29-27(31)22-9-5-4-6-10-22/h4-14,17-18H,15-16H2,1-3H3,(H,29,31)/b28-18+
InChIKeyMHWALCUQYPSEEK-MTDXEUNCSA-N
XLogP5.41
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[1-[2-(2-methoxyphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]carbamate
CID 3695535
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 4673799
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 46501991
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 4615384
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-methoxybenzamide
CID 6883031
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-bromobenzamide
CID 3382244
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-3-iodobenzamide
CID 95395790
1-[1-[2-(2,4-dimethylphenoxy)ethyl]-2-methylindol-3-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 2277970
ethyl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 29148713
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-4-ethoxybenzamide
CID 17246252
N-[(Z)-[2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92659209
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-(2-bromo-4-methylphenoxy)acetamide
CID 3533419

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide?
The IUPAC name of N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide (CID 45146926) is N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide.
What is the SMILES notation for N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide?
The canonical SMILES for N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide is Cc1ccc(C)c(OCCn2c(C)c(/C=N/NC(=O)c3ccccc3)c3ccccc32)c1.
What is the InChIKey of N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide?
The InChIKey is MHWALCUQYPSEEK-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-19-13-14-20(2)26(17-19)32-16-15-30-21(3)24(23-11-7-8-12-25(23)30)18-28-29-27(31)22-9-5-4-6-10-22/h4-14,17-18H,15-16H2,1-3H3,(H,29,31)/b28-18+.
What are the key properties of N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide?
N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide has a molecular weight of 425.53 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide is sourced from PubChem (CID 45146926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).