9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde

C27H23ClFN3O3 — CID 174598061

About 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde

9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde (PubChem CID 174598061) has the molecular formula C27H23ClFN3O3 and a molecular weight of 491.95 g/mol. Its IUPAC name is 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde.

Molecular Properties

• Compound Name: 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
• PubChem CID: 174598061
• Molecular Formula: C27H23ClFN3O3
• Molecular Weight: 491.95 g/mol
• Exact Mass: 491.14
• IUPAC Name: 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde
• SMILES: COc1cc(F)cc(-c2cccc3c(N)c4c(nc23)CN(Cc2ccc(OC)c(Cl)c2)C4C=O)c1
• InChI: InChI=1S/C27H23ClFN3O3/c1-34-18-10-16(9-17(29)11-18)19-4-3-5-20-26(30)25-22(31-27(19)20)13-32(23(25)14-33)12-15-6-7-24(35-2)21(28)8-15/h3-11,14,23H,12-13H2,1-2H3,(H2,30,31)
• InChIKey: BGXVLDBNJCJJBX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 77.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.95
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?

The IUPAC name of 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde (CID 174598061) is 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde.

What is the SMILES notation for 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?

The canonical SMILES for 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde is COc1cc(F)cc(-c2cccc3c(N)c4c(nc23)CN(Cc2ccc(OC)c(Cl)c2)C4C=O)c1.

What is the InChIKey of 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?

The InChIKey is BGXVLDBNJCJJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClFN3O3/c1-34-18-10-16(9-17(29)11-18)19-4-3-5-20-26(30)25-22(31-27(19)20)13-32(23(25)14-33)12-15-6-7-24(35-2)21(28)8-15/h3-11,14,23H,12-13H2,1-2H3,(H2,30,31).

What are the key properties of 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde?

9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde has a molecular weight of 491.95 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-amino-2-[(3-chloro-4-methoxyphenyl)methyl]-5-(3-fluoro-5-methoxyphenyl)-1,3-dihydropyrrolo[3,4-b]quinoline-1-carbaldehyde is sourced from PubChem (CID 174598061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).