N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide

C26H24ClN3O — CID 25251479

IUPACN-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide
SMILESCc1c(/C=N/NC(=O)CCc2ccccc2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C26H24ClN3O/c1-19-23(17-28-29-26(31)16-15-20-9-3-2-4-10-20)22-12-6-8-14-25(22)30(19)18-21-11-5-7-13-24(21)27/h2-14,17H,15-16,18H2,1H3,(H,29,31)/b28-17+
InChIKeyXIEHRQUSHIPBSU-OGLMXYFKSA-N
MW429.95 g/mol
LogP5.73
Rot. Bonds7

About N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide

N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide (PubChem CID 25251479) has the molecular formula C26H24ClN3O and a molecular weight of 429.95 g/mol. Its IUPAC name is N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide
PubChem CID25251479
Molecular FormulaC26H24ClN3O
Molecular Weight429.95 g/mol
Exact Mass429.16
IUPAC NameN-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide
SMILESCc1c(/C=N/NC(=O)CCc2ccccc2)c2ccccc2n1Cc1ccccc1Cl
InChIInChI=1S/C26H24ClN3O/c1-19-23(17-28-29-26(31)16-15-20-9-3-2-4-10-20)22-12-6-8-14-25(22)30(19)18-21-11-5-7-13-24(21)27/h2-14,17H,15-16,18H2,1H3,(H,29,31)/b28-17+
InChIKeyXIEHRQUSHIPBSU-OGLMXYFKSA-N
XLogP5.73
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.95
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126258425
N-[(Z)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148711
N-[(Z)-[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126366917
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 1389645
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 4615384
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 46501991
N-[[1-[(3,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4033495
N-[(E)-[1-[(3-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133144118
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]thiophene-2-carboxamide
CID 4299532
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
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-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide?
The IUPAC name of N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide (CID 25251479) is N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide.
What is the SMILES notation for N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide?
The canonical SMILES for N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide is Cc1c(/C=N/NC(=O)CCc2ccccc2)c2ccccc2n1Cc1ccccc1Cl.
What is the InChIKey of N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide?
The InChIKey is XIEHRQUSHIPBSU-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H24ClN3O/c1-19-23(17-28-29-26(31)16-15-20-9-3-2-4-10-20)22-12-6-8-14-25(22)30(19)18-21-11-5-7-13-24(21)27/h2-14,17H,15-16,18H2,1H3,(H,29,31)/b28-17+.
What are the key properties of N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide?
N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide has a molecular weight of 429.95 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-phenylpropanamide is sourced from PubChem (CID 25251479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).