benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane

C34H34ClN3O3 — CID 145306921

About benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane

benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane (PubChem CID 145306921) has the molecular formula C34H34ClN3O3 and a molecular weight of 568.12 g/mol. Its IUPAC name is benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane.

Molecular Properties

• Compound Name: benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane
• PubChem CID: 145306921
• Molecular Formula: C34H34ClN3O3
• Molecular Weight: 568.12 g/mol
• Exact Mass: 567.23
• IUPAC Name: benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane
• SMILES: CN(Cc1ccc(-c2ccc3c(cnn3C)c2)cc1Cl)c1cccc(/C=C/C=O)c1.COC.O=Cc1ccccc1
• InChI: InChI=1S/C25H22ClN3O.C7H6O.C2H6O/c1-28(23-7-3-5-18(13-23)6-4-12-30)17-21-9-8-20(15-24(21)26)19-10-11-25-22(14-19)16-27-29(25)2;8-6-7-4-2-1-3-5-7;1-3-2/h3-16H,17H2,1-2H3;1-6H;1-2H3/b6-4+
• InChIKey: JKMILVQVKPCTBW-SLNOCBGISA-N
• XLogP: 7.50
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.12
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane?

The IUPAC name of benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane (CID 145306921) is benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane.

What is the SMILES notation for benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane?

The canonical SMILES for benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane is CN(Cc1ccc(-c2ccc3c(cnn3C)c2)cc1Cl)c1cccc(/C=C/C=O)c1.COC.O=Cc1ccccc1.

What is the InChIKey of benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane?

The InChIKey is JKMILVQVKPCTBW-SLNOCBGISA-N. The full InChI is InChI=1S/C25H22ClN3O.C7H6O.C2H6O/c1-28(23-7-3-5-18(13-23)6-4-12-30)17-21-9-8-20(15-24(21)26)19-10-11-25-22(14-19)16-27-29(25)2;8-6-7-4-2-1-3-5-7;1-3-2/h3-16H,17H2,1-2H3;1-6H;1-2H3/b6-4+;;.

What are the key properties of benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane?

benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane has a molecular weight of 568.12 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzaldehyde;(E)-3-[3-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl-methylamino]phenyl]prop-2-enal;methoxymethane is sourced from PubChem (CID 145306921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).