3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione

C32H19N3O5 — CID 11455270

IUPAC3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione
SMILESO=C1OC2(C(=O)C(c3c[nH]c4ccccc34)=C(c3c[nH]c4ccccc34)C2=O)C(c2c[nH]c3ccccc23)=C1O
InChIInChI=1S/C32H19N3O5/c36-28-27(21-15-35-24-12-6-3-9-18(21)24)32(40-31(28)39)29(37)25(19-13-33-22-10-4-1-7-16(19)22)26(30(32)38)20-14-34-23-11-5-2-8-17(20)23/h1-15,33-36H
InChIKeyHODDPEOUHGCZAP-UHFFFAOYSA-N
MW525.52 g/mol
LogP5.46
Rot. Bonds3

About 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione

3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione (PubChem CID 11455270) has the molecular formula C32H19N3O5 and a molecular weight of 525.52 g/mol. Its IUPAC name is 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione.

Molecular Properties

Compound Name3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione
PubChem CID11455270
Molecular FormulaC32H19N3O5
Molecular Weight525.52 g/mol
Exact Mass525.13
IUPAC Name3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione
SMILESO=C1OC2(C(=O)C(c3c[nH]c4ccccc34)=C(c3c[nH]c4ccccc34)C2=O)C(c2c[nH]c3ccccc23)=C1O
InChIInChI=1S/C32H19N3O5/c36-28-27(21-15-35-24-12-6-3-9-18(21)24)32(40-31(28)39)29(37)25(19-13-33-22-10-4-1-7-16(19)22)26(30(32)38)20-14-34-23-11-5-2-8-17(20)23/h1-15,33-36H
InChIKeyHODDPEOUHGCZAP-UHFFFAOYSA-N
XLogP5.46
TPSA128.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione?
The IUPAC name of 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione (CID 11455270) is 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione.
What is the SMILES notation for 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione?
The canonical SMILES for 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione is O=C1OC2(C(=O)C(c3c[nH]c4ccccc34)=C(c3c[nH]c4ccccc34)C2=O)C(c2c[nH]c3ccccc23)=C1O.
What is the InChIKey of 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione?
The InChIKey is HODDPEOUHGCZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N3O5/c36-28-27(21-15-35-24-12-6-3-9-18(21)24)32(40-31(28)39)29(37)25(19-13-33-22-10-4-1-7-16(19)22)26(30(32)38)20-14-34-23-11-5-2-8-17(20)23/h1-15,33-36H.
What are the key properties of 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione?
3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione has a molecular weight of 525.52 g/mol, XLogP of 5.46, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]nona-3,7-diene-2,6,9-trione is sourced from PubChem (CID 11455270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).