3-[9-(hydroxymethyl)-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

C24H21N3O3 — CID 22556796

IUPAC3-[9-(hydroxymethyl)-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(c2cn3c4c(cccc24)C(CO)CC3)C1c1c[nH]c2ccccc12
InChIInChI=1S/C24H21N3O3/c28-12-13-8-9-27-11-18(16-6-3-5-14(13)22(16)27)21-20(23(29)26-24(21)30)17-10-25-19-7-2-1-4-15(17)19/h1-7,10-11,13,20-21,25,28H,8-9,12H2,(H,26,29,30)
InChIKeyDVJZPNLWBCCTFY-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.13
Rot. Bonds3

About 3-[9-(hydroxymethyl)-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

3-[9-(hydroxymethyl)-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 22556796) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[9-(hydroxymethyl)-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 Name3-[9-(hydroxymethyl)-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 CID22556796
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name3-[9-(hydroxymethyl)-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(c2cn3c4c(cccc24)C(CO)CC3)C1c1c[nH]c2ccccc12
InChIInChI=1S/C24H21N3O3/c28-12-13-8-9-27-11-18(16-6-3-5-14(13)22(16)27)21-20(23(29)26-24(21)30)17-10-25-19-7-2-1-4-15(17)19/h1-7,10-11,13,20-21,25,28H,8-9,12H2,(H,26,29,30)
InChIKeyDVJZPNLWBCCTFY-UHFFFAOYSA-N
XLogP3.13
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.13
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 3-[9-(hydroxymethyl)-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 3-[9-(hydroxymethyl)-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 22556796) is 3-[9-(hydroxymethyl)-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 3-[9-(hydroxymethyl)-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 3-[9-(hydroxymethyl)-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(c2cn3c4c(cccc24)C(CO)CC3)C1c1c[nH]c2ccccc12.
What is the InChIKey of 3-[9-(hydroxymethyl)-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 DVJZPNLWBCCTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c28-12-13-8-9-27-11-18(16-6-3-5-14(13)22(16)27)21-20(23(29)26-24(21)30)17-10-25-19-7-2-1-4-15(17)19/h1-7,10-11,13,20-21,25,28H,8-9,12H2,(H,26,29,30).
What are the key properties of 3-[9-(hydroxymethyl)-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?
3-[9-(hydroxymethyl)-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 399.45 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(hydroxymethyl)-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 22556796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).