(3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione

C27H29N3O6 — CID 28951218

About (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione

(3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione (PubChem CID 28951218) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione.

Molecular Properties

• Compound Name: (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione
• PubChem CID: 28951218
• Molecular Formula: C27H29N3O6
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.21
• IUPAC Name: (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione
• SMILES: C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21
• InChI: InChI=1S/C27H29N3O6/c1-3-11-29-20-8-5-4-7-19(20)27(26(29)34)22(23(31)21-10-9-18(2)36-21)24(32)25(33)30(27)13-6-12-28-14-16-35-17-15-28/h3-5,7-10,32H,1,6,11-17H2,2H3/t27-/m0/s1
• InChIKey: LMZYLBRLNPSKAL-MHZLTWQESA-N
• XLogP: 2.58
• TPSA: 103.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione?

The IUPAC name of (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione (CID 28951218) is (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione.

What is the SMILES notation for (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione?

The canonical SMILES for (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione is C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21.

What is the InChIKey of (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione?

The InChIKey is LMZYLBRLNPSKAL-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29N3O6/c1-3-11-29-20-8-5-4-7-19(20)27(26(29)34)22(23(31)21-10-9-18(2)36-21)24(32)25(33)30(27)13-6-12-28-14-16-35-17-15-28/h3-5,7-10,32H,1,6,11-17H2,2H3/t27-/m0/s1.

What are the key properties of (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione?

(3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione has a molecular weight of 491.54 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ylpropyl)-1-prop-2-enylspiro[indole-3,5'-pyrrole]-2,2'-dione is sourced from PubChem (CID 28951218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).