4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde

C26H24ClN3O5 — CID 145236794

About 4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde

4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde (PubChem CID 145236794) has the molecular formula C26H24ClN3O5 and a molecular weight of 493.95 g/mol. Its IUPAC name is 4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde.

Molecular Properties

• Compound Name: 4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde
• PubChem CID: 145236794
• Molecular Formula: C26H24ClN3O5
• Molecular Weight: 493.95 g/mol
• Exact Mass: 493.14
• IUPAC Name: 4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde
• SMILES: COc1cc(C=O)c(/N=C/C2Cc3ccccc3N2C)cc1OCc1cc(CCl)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H24ClN3O5/c1-29-22(10-19-5-3-4-6-24(19)29)14-28-23-12-26(25(34-2)11-20(23)15-31)35-16-18-7-17(13-27)8-21(9-18)30(32)33/h3-9,11-12,14-15,22H,10,13,16H2,1-2H3/b28-14+
• InChIKey: BUNBMIBFLWQUCU-CCVNUDIWSA-N
• XLogP: 5.50
• TPSA: 94.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.95
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde?

The IUPAC name of 4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde (CID 145236794) is 4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde.

What is the SMILES notation for 4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde?

The canonical SMILES for 4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde is COc1cc(C=O)c(/N=C/C2Cc3ccccc3N2C)cc1OCc1cc(CCl)cc([N+](=O)[O-])c1.

What is the InChIKey of 4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde?

The InChIKey is BUNBMIBFLWQUCU-CCVNUDIWSA-N. The full InChI is InChI=1S/C26H24ClN3O5/c1-29-22(10-19-5-3-4-6-24(19)29)14-28-23-12-26(25(34-2)11-20(23)15-31)35-16-18-7-17(13-27)8-21(9-18)30(32)33/h3-9,11-12,14-15,22H,10,13,16H2,1-2H3/b28-14+.

What are the key properties of 4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde?

4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde has a molecular weight of 493.95 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-5-methoxy-2-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]benzaldehyde is sourced from PubChem (CID 145236794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).