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

C27H32N3O6+ — CID 2067875

IUPAC(3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione
SMILESCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c2ccccc21
InChIInChI=1S/C27H31N3O6/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/h4-5,7-10,32H,3,6,11-17H2,1-2H3/p+1/t27-/m0/s1
InChIKeyIIRBMVZBKDFZFS-MHZLTWQESA-O
MW494.57 g/mol
LogP1.38
Rot. Bonds8

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

(3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione (PubChem CID 2067875) has the molecular formula C27H32N3O6+ and a molecular weight of 494.57 g/mol. Its IUPAC name is (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione.

Molecular Properties

Compound Name(3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione
PubChem CID2067875
Molecular FormulaC27H32N3O6+
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name(3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione
SMILESCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c2ccccc21
InChIInChI=1S/C27H31N3O6/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/h4-5,7-10,32H,3,6,11-17H2,1-2H3/p+1/t27-/m0/s1
InChIKeyIIRBMVZBKDFZFS-MHZLTWQESA-O
XLogP1.38
TPSA104.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione?
The IUPAC name of (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione (CID 2067875) is (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[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-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione?
The canonical SMILES for (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione is CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c2ccccc21.
What is the InChIKey of (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione?
The InChIKey is IIRBMVZBKDFZFS-MHZLTWQESA-O. The full InChI is InChI=1S/C27H31N3O6/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/h4-5,7-10,32H,3,6,11-17H2,1-2H3/p+1/t27-/m0/s1.
What are the key properties of (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione?
(3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione has a molecular weight of 494.57 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-hydroxy-4'-(5-methylfuran-2-carbonyl)-1'-(3-morpholin-4-ium-4-ylpropyl)-1-propylspiro[indole-3,5'-pyrrole]-2,2'-dione is sourced from PubChem (CID 2067875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).