(3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

C23H19N3O3 — CID 67980285

IUPAC(3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)[C@@H](c2cn3c4c(cccc24)[C@@H](O)CC3)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C23H19N3O3/c27-18-8-9-26-11-16(13-5-3-6-14(18)21(13)26)20-19(22(28)25-23(20)29)15-10-24-17-7-2-1-4-12(15)17/h1-7,10-11,18-20,24,27H,8-9H2,(H,25,28,29)/t18-,19-,20-/m0/s1
InChIKeyKUJUSTBBOKWYSG-UFYCRDLUSA-N
MW385.42 g/mol
LogP3.08
Rot. Bonds2

About (3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

(3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione (PubChem CID 67980285) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is (3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
PubChem CID67980285
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name(3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESO=C1NC(=O)[C@@H](c2cn3c4c(cccc24)[C@@H](O)CC3)[C@@H]1c1c[nH]c2ccccc12
InChIInChI=1S/C23H19N3O3/c27-18-8-9-26-11-16(13-5-3-6-14(18)21(13)26)20-19(22(28)25-23(20)29)15-10-24-17-7-2-1-4-12(15)17/h1-7,10-11,18-20,24,27H,8-9H2,(H,25,28,29)/t18-,19-,20-/m0/s1
InChIKeyKUJUSTBBOKWYSG-UFYCRDLUSA-N
XLogP3.08
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione (CID 67980285) is (3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione is O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)[C@@H](O)CC3)[C@@H]1c1c[nH]c2ccccc12.
What is the InChIKey of (3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
The InChIKey is KUJUSTBBOKWYSG-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H19N3O3/c27-18-8-9-26-11-16(13-5-3-6-14(18)21(13)26)20-19(22(28)25-23(20)29)15-10-24-17-7-2-1-4-12(15)17/h1-7,10-11,18-20,24,27H,8-9H2,(H,25,28,29)/t18-,19-,20-/m0/s1.
What are the key properties of (3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione?
(3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione has a molecular weight of 385.42 g/mol, XLogP of 3.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 67980285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).