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

C34H24Cl2N4O6 — CID 164961590

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

3-[5-chloro-2-(hydroxymethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one;5-chloro-3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde (PubChem CID 164961590) has the molecular formula C34H24Cl2N4O6 and a molecular weight of 655.49 g/mol. Its IUPAC name is 3-[5-chloro-2-(hydroxymethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one;5-chloro-3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde.

Molecular Properties

• Compound Name: 3-[5-chloro-2-(hydroxymethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one;5-chloro-3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
• PubChem CID: 164961590
• Molecular Formula: C34H24Cl2N4O6
• Molecular Weight: 655.49 g/mol
• Exact Mass: 654.11
• IUPAC Name: 3-[5-chloro-2-(hydroxymethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one;5-chloro-3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde
• SMILES: O=C1NC(c2c(CO)[nH]c3ccc(Cl)cc23)c2cc(O)ccc21.O=Cc1[nH]c2ccc(Cl)cc2c1C1NC(=O)c2ccc(O)cc21
• InChI: InChI=1S/C17H13ClN2O3.C17H11ClN2O3/c2*18-8-1-4-13-12(5-8)15(14(7-21)19-13)16-11-6-9(22)2-3-10(11)17(23)20-16/h1-6,16,19,21-22H,7H2,(H,20,23);1-7,16,19,22H,(H,20,23)
• InChIKey: BXJMUFRKGIUOMM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 167.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.49
LogP ≤ 5	6.02
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'}

Frequently Asked Questions

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

The IUPAC name of 3-[5-chloro-2-(hydroxymethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one;5-chloro-3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde (CID 164961590) is 3-[5-chloro-2-(hydroxymethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one;5-chloro-3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde.

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

The canonical SMILES for 3-[5-chloro-2-(hydroxymethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one;5-chloro-3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde is O=C1NC(c2c(CO)[nH]c3ccc(Cl)cc23)c2cc(O)ccc21.O=Cc1[nH]c2ccc(Cl)cc2c1C1NC(=O)c2ccc(O)cc21.

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

The InChIKey is BXJMUFRKGIUOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3.C17H11ClN2O3/c2*18-8-1-4-13-12(5-8)15(14(7-21)19-13)16-11-6-9(22)2-3-10(11)17(23)20-16/h1-6,16,19,21-22H,7H2,(H,20,23);1-7,16,19,22H,(H,20,23).

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

3-[5-chloro-2-(hydroxymethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one;5-chloro-3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde has a molecular weight of 655.49 g/mol, XLogP of 6.02, 4 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-(hydroxymethyl)-1H-indol-3-yl]-5-hydroxy-2,3-dihydroisoindol-1-one;5-chloro-3-(6-hydroxy-3-oxo-1,2-dihydroisoindol-1-yl)-1H-indole-2-carbaldehyde is sourced from PubChem (CID 164961590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).