3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione

C29H23N3O2 — CID 67017043

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione
SMILESO=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1c1ccccc1
InChIInChI=1S/C29H23N3O2/c33-28-25(22-16-30-24-14-5-4-12-20(22)24)26(29(34)32(28)19-10-2-1-3-11-19)23-17-31-15-7-9-18-8-6-13-21(23)27(18)31/h1-6,8,10-14,16-17,25-26,30H,7,9,15H2
InChIKeyRTPKYKXCORGUPC-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.51
Rot. Bonds3

About 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione (PubChem CID 67017043) has the molecular formula C29H23N3O2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione
PubChem CID67017043
Molecular FormulaC29H23N3O2
Molecular Weight445.52 g/mol
Exact Mass445.18
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione
SMILESO=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1c1ccccc1
InChIInChI=1S/C29H23N3O2/c33-28-25(22-16-30-24-14-5-4-12-20(22)24)26(29(34)32(28)19-10-2-1-3-11-19)23-17-31-15-7-9-18-8-6-13-21(23)27(18)31/h1-6,8,10-14,16-17,25-26,30H,7,9,15H2
InChIKeyRTPKYKXCORGUPC-UHFFFAOYSA-N
XLogP5.51
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione?
The IUPAC name of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione (CID 67017043) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione is O=C1C(c2c[nH]c3ccccc23)C(c2cn3c4c(cccc24)CCC3)C(=O)N1c1ccccc1.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione?
The InChIKey is RTPKYKXCORGUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O2/c33-28-25(22-16-30-24-14-5-4-12-20(22)24)26(29(34)32(28)19-10-2-1-3-11-19)23-17-31-15-7-9-18-8-6-13-21(23)27(18)31/h1-6,8,10-14,16-17,25-26,30H,7,9,15H2.
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione?
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione has a molecular weight of 445.52 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 67017043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).