3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione

C25H23N3O4 — CID 22556870

IUPAC3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc2c(C3C(=O)NC(=O)C3c3cn4c5c(cccc35)CC(CO)C4)c[nH]c2c1
InChIInChI=1S/C25H23N3O4/c1-32-15-5-6-16-18(9-26-20(16)8-15)21-22(25(31)27-24(21)30)19-11-28-10-13(12-29)7-14-3-2-4-17(19)23(14)28/h2-6,8-9,11,13,21-22,26,29H,7,10,12H2,1H3,(H,27,30,31)
InChIKeyZEXCFXKYMKBTTE-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.82
Rot. Bonds4

About 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione

3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione (PubChem CID 22556870) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione
PubChem CID22556870
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione
SMILESCOc1ccc2c(C3C(=O)NC(=O)C3c3cn4c5c(cccc35)CC(CO)C4)c[nH]c2c1
InChIInChI=1S/C25H23N3O4/c1-32-15-5-6-16-18(9-26-20(16)8-15)21-22(25(31)27-24(21)30)19-11-28-10-13(12-29)7-14-3-2-4-17(19)23(14)28/h2-6,8-9,11,13,21-22,26,29H,7,10,12H2,1H3,(H,27,30,31)
InChIKeyZEXCFXKYMKBTTE-UHFFFAOYSA-N
XLogP2.82
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione (CID 22556870) is 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione is COc1ccc2c(C3C(=O)NC(=O)C3c3cn4c5c(cccc35)CC(CO)C4)c[nH]c2c1.
What is the InChIKey of 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione?
The InChIKey is ZEXCFXKYMKBTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-32-15-5-6-16-18(9-26-20(16)8-15)21-22(25(31)27-24(21)30)19-11-28-10-13(12-29)7-14-3-2-4-17(19)23(14)28/h2-6,8-9,11,13,21-22,26,29H,7,10,12H2,1H3,(H,27,30,31).
What are the key properties of 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione?
3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione has a molecular weight of 429.48 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(hydroxymethyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-4-(6-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 22556870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).