6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one

C21H22N2O3 — CID 54401982

About 6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one

6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 54401982) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

• Compound Name: 6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one
• PubChem CID: 54401982
• Molecular Formula: C21H22N2O3
• Molecular Weight: 350.42 g/mol
• Exact Mass: 350.16
• IUPAC Name: 6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one
• SMILES: C=CCN1C(=O)C2(CC2)c2ccc(-n3c(O)c4c(c3O)CCCC4)cc21
• InChI: InChI=1S/C21H22N2O3/c1-2-11-22-17-12-13(7-8-16(17)21(9-10-21)20(22)26)23-18(24)14-5-3-4-6-15(14)19(23)25/h2,7-8,12,24-25H,1,3-6,9-11H2
• InChIKey: VOBGYDVAPRSOJK-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 65.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.42
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one?

The IUPAC name of 6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one (CID 54401982) is 6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one.

What is the SMILES notation for 6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one?

The canonical SMILES for 6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one is C=CCN1C(=O)C2(CC2)c2ccc(-n3c(O)c4c(c3O)CCCC4)cc21.

What is the InChIKey of 6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one?

The InChIKey is VOBGYDVAPRSOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-2-11-22-17-12-13(7-8-16(17)21(9-10-21)20(22)26)23-18(24)14-5-3-4-6-15(14)19(23)25/h2,7-8,12,24-25H,1,3-6,9-11H2.

What are the key properties of 6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one?

6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 350.42 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-1'-prop-2-enylspiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 54401982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).