5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde

C34H28N6O4 — CID 165084436

About 5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde

5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde (PubChem CID 165084436) has the molecular formula C34H28N6O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is 5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
• PubChem CID: 165084436
• Molecular Formula: C34H28N6O4
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.22
• IUPAC Name: 5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
• SMILES: Nc1ccc2c(c1)C(c1c(C=O)[nH]c3ccccc13)NC2=O.Nc1ccc2c(c1)C(c1c(CO)[nH]c3ccccc13)NC2=O
• InChI: InChI=1S/C17H15N3O2.C17H13N3O2/c2*18-9-5-6-10-12(7-9)16(20-17(10)22)15-11-3-1-2-4-13(11)19-14(15)8-21/h1-7,16,19,21H,8,18H2,(H,20,22);1-8,16,19H,18H2,(H,20,22)
• InChIKey: VQNRNFZYRUMYGM-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 179.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde?

The IUPAC name of 5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde (CID 165084436) is 5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde.

What is the SMILES notation for 5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde?

The canonical SMILES for 5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde is Nc1ccc2c(c1)C(c1c(C=O)[nH]c3ccccc13)NC2=O.Nc1ccc2c(c1)C(c1c(CO)[nH]c3ccccc13)NC2=O.

What is the InChIKey of 5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde?

The InChIKey is VQNRNFZYRUMYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2.C17H13N3O2/c2*18-9-5-6-10-12(7-9)16(20-17(10)22)15-11-3-1-2-4-13(11)19-14(15)8-21/h1-7,16,19,21H,8,18H2,(H,20,22);1-8,16,19H,18H2,(H,20,22).

What are the key properties of 5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde?

5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde has a molecular weight of 584.64 g/mol, XLogP of 4.47, 4 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-(hydroxymethyl)-1H-indol-3-yl]-2,3-dihydroisoindol-1-one;3-(6-amino-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde is sourced from PubChem (CID 165084436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).