4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone

C32H19N3O5 — CID 91432351

IUPAC4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone
SMILESO=C1OC2(C(=O)C(c3c[nH]c4ccccc34)=C(c3c[nH]c4ccccc34)C2=O)C(c2c[nH]c3ccccc23)C1=O
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/h1-15,27,33-35H
InChIKeyHEMPWPNLFYPWNJ-UHFFFAOYSA-N
MW525.52 g/mol
LogP4.84
Rot. Bonds3

About 4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone

4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone (PubChem CID 91432351) has the molecular formula C32H19N3O5 and a molecular weight of 525.52 g/mol. Its IUPAC name is 4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone.

Molecular Properties

Compound Name4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone
PubChem CID91432351
Molecular FormulaC32H19N3O5
Molecular Weight525.52 g/mol
Exact Mass525.13
IUPAC Name4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone
SMILESO=C1OC2(C(=O)C(c3c[nH]c4ccccc34)=C(c3c[nH]c4ccccc34)C2=O)C(c2c[nH]c3ccccc23)C1=O
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/h1-15,27,33-35H
InChIKeyHEMPWPNLFYPWNJ-UHFFFAOYSA-N
XLogP4.84
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-Furandione, 3,4-di-1H-indol-3-yl-
CID 5327652
2-(1H-indol-3-yl)-3,6-dimethoxy-5-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
CID 23247889
Asterriquinone D
CID 23247888
Asterredione
CID 11235347
Colletotryptin F
CID 156582376
Pityrialactone
CID 9880481
Pityriarubin C
CID 11455270
methyl (2R)-2-(1H-indol-3-ylmethyl)-4-[3-[(3R)-3-(1H-indol-3-ylmethyl)-4-methoxy-4-oxobutanoyl]phenyl]-4-oxobutanoate
CID 53348030
[4-[3-[2,5-dihydroxy-4-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-1H-indol-7-yl]-2-methylbutan-2-yl] 2,2,2-trifluoroacetate
CID 44272124
2-(1H-indol-3-yl)-3,6-dimethoxy-5-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]cyclohexa-2,5-diene-1,4-dione
CID 71440488
methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate
CID 139093182
Fusariumindole A
CID 156580974

Frequently Asked Questions

What is the IUPAC name of 4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone?
The IUPAC name of 4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone (CID 91432351) is 4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone.
What is the SMILES notation for 4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone?
The canonical SMILES for 4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone is O=C1OC2(C(=O)C(c3c[nH]c4ccccc34)=C(c3c[nH]c4ccccc34)C2=O)C(c2c[nH]c3ccccc23)C1=O.
What is the InChIKey of 4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone?
The InChIKey is HEMPWPNLFYPWNJ-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/h1-15,27,33-35H.
What are the key properties of 4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone?
4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone has a molecular weight of 525.52 g/mol, XLogP of 4.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-tris(1H-indol-3-yl)-1-oxaspiro[4.4]non-7-ene-2,3,6,9-tetrone is sourced from PubChem (CID 91432351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).