(3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

C23H16N3O2+ — CID 53322946

IUPAC(3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)[C@@H](c2c[nH]c3ccccc23)[C@@H]1C1=C[n+]2cccc3cccc1c32
InChIInChI=1S/C23H15N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-12,19-20,24H/p+1/t19-,20-/m0/s1
InChIKeyDVSVKPFSHABFPS-PMACEKPBSA-O
MW366.40 g/mol
LogP2.98
Rot. Bonds2

About (3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

(3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione (PubChem CID 53322946) has the molecular formula C23H16N3O2+ and a molecular weight of 366.40 g/mol. Its IUPAC name is (3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
PubChem CID53322946
Molecular FormulaC23H16N3O2+
Molecular Weight366.40 g/mol
Exact Mass366.12
IUPAC Name(3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)[C@@H](c2c[nH]c3ccccc23)[C@@H]1C1=C[n+]2cccc3cccc1c32
InChIInChI=1S/C23H15N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-12,19-20,24H/p+1/t19-,20-/m0/s1
InChIKeyDVSVKPFSHABFPS-PMACEKPBSA-O
XLogP2.98
TPSA65.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione (CID 53322946) is (3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione is O=C1NC(=O)[C@@H](c2c[nH]c3ccccc23)[C@@H]1C1=C[n+]2cccc3cccc1c32.
What is the InChIKey of (3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The InChIKey is DVSVKPFSHABFPS-PMACEKPBSA-O. The full InChI is InChI=1S/C23H15N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-12,19-20,24H/p+1/t19-,20-/m0/s1.
What are the key properties of (3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
(3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione has a molecular weight of 366.40 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(1-azoniatricyclo[6.3.1.04,12]dodeca-1(11),2,4,6,8(12),9-hexaen-3-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 53322946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).