2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde

C27H28ClN3O3 — CID 126497031

IUPAC2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde
SMILESCNc1cc(CCl)cc(COc2cc(/N=C/C3Cc4ccccc4N3C=O)c(C)cc2OC)c1
InChIInChI=1S/C27H28ClN3O3/c1-18-8-26(33-3)27(34-16-20-9-19(14-28)10-22(11-20)29-2)13-24(18)30-15-23-12-21-6-4-5-7-25(21)31(23)17-32/h4-11,13,15,17,23,29H,12,14,16H2,1-3H3/b30-15+
InChIKeyCMUXDRUMEAQCBG-FJEPWZHXSA-N
MW477.99 g/mol
LogP5.65
Rot. Bonds9

About 2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde

2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde (PubChem CID 126497031) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is 2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde.

Molecular Properties

Compound Name2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde
PubChem CID126497031
Molecular FormulaC27H28ClN3O3
Molecular Weight477.99 g/mol
Exact Mass477.18
IUPAC Name2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde
SMILESCNc1cc(CCl)cc(COc2cc(/N=C/C3Cc4ccccc4N3C=O)c(C)cc2OC)c1
InChIInChI=1S/C27H28ClN3O3/c1-18-8-26(33-3)27(34-16-20-9-19(14-28)10-22(11-20)29-2)13-24(18)30-15-23-12-21-6-4-5-7-25(21)31(23)17-32/h4-11,13,15,17,23,29H,12,14,16H2,1-3H3/b30-15+
InChIKeyCMUXDRUMEAQCBG-FJEPWZHXSA-N
XLogP5.65
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.99
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde?
The IUPAC name of 2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde (CID 126497031) is 2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde.
What is the SMILES notation for 2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde?
The canonical SMILES for 2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde is CNc1cc(CCl)cc(COc2cc(/N=C/C3Cc4ccccc4N3C=O)c(C)cc2OC)c1.
What is the InChIKey of 2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde?
The InChIKey is CMUXDRUMEAQCBG-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-18-8-26(33-3)27(34-16-20-9-19(14-28)10-22(11-20)29-2)13-24(18)30-15-23-12-21-6-4-5-7-25(21)31(23)17-32/h4-11,13,15,17,23,29H,12,14,16H2,1-3H3/b30-15+.
What are the key properties of 2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde?
2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde has a molecular weight of 477.99 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-(chloromethyl)-5-(methylamino)phenyl]methoxy]-4-methoxy-2-methylphenyl]iminomethyl]-2,3-dihydroindole-1-carbaldehyde is sourced from PubChem (CID 126497031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).