(3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione

C30H31N3O6 — CID 28922353

IUPAC(3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione
SMILESCCCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21
InChIInChI=1S/C30H31N3O6/c1-2-12-32-22-10-5-4-9-21(22)30(29(32)37)25(26(34)24-19-20-8-3-6-11-23(20)39-24)27(35)28(36)33(30)14-7-13-31-15-17-38-18-16-31/h3-6,8-11,19,35H,2,7,12-18H2,1H3/t30-/m1/s1
InChIKeyPGSRPWKVXUOSDC-SSEXGKCCSA-N
MW529.59 g/mol
LogP3.64
Rot. Bonds8

About (3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione

(3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione (PubChem CID 28922353) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is (3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione.

Molecular Properties

Compound Name(3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione
PubChem CID28922353
Molecular FormulaC30H31N3O6
Molecular Weight529.59 g/mol
Exact Mass529.22
IUPAC Name(3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione
SMILESCCCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21
InChIInChI=1S/C30H31N3O6/c1-2-12-32-22-10-5-4-9-21(22)30(29(32)37)25(26(34)24-19-20-8-3-6-11-23(20)39-24)27(35)28(36)33(30)14-7-13-31-15-17-38-18-16-31/h3-6,8-11,19,35H,2,7,12-18H2,1H3/t30-/m1/s1
InChIKeyPGSRPWKVXUOSDC-SSEXGKCCSA-N
XLogP3.64
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione?
The IUPAC name of (3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione (CID 28922353) is (3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione.
What is the SMILES notation for (3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione?
The canonical SMILES for (3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione is CCCN1C(=O)[C@]2(C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21.
What is the InChIKey of (3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione?
The InChIKey is PGSRPWKVXUOSDC-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-2-12-32-22-10-5-4-9-21(22)30(29(32)37)25(26(34)24-19-20-8-3-6-11-23(20)39-24)27(35)28(36)33(30)14-7-13-31-15-17-38-18-16-31/h3-6,8-11,19,35H,2,7,12-18H2,1H3/t30-/m1/s1.
What are the key properties of (3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione?
(3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione has a molecular weight of 529.59 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4'-(1-benzofuran-2-carbonyl)-3'-hydroxy-1'-(3-morpholin-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione is sourced from PubChem (CID 28922353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).