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

C30H23N3O3 — CID 67980098

IUPAC3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1c[nH]c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C30H23N3O3/c34-29-26(23-15-31-25-14-20(11-12-21(23)25)36-17-18-6-2-1-3-7-18)27(30(35)32-29)24-16-33-13-5-9-19-8-4-10-22(24)28(19)33/h1-4,6-8,10-12,14-16,31H,5,9,13,17H2,(H,32,34,35)
InChIKeySCNCBMZHXKQVNS-UHFFFAOYSA-N
MW473.53 g/mol
LogP5.22
Rot. Bonds5

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

3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione (PubChem CID 67980098) has the molecular formula C30H23N3O3 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
PubChem CID67980098
Molecular FormulaC30H23N3O3
Molecular Weight473.53 g/mol
Exact Mass473.17
IUPAC Name3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1c[nH]c2cc(OCc3ccccc3)ccc12
InChIInChI=1S/C30H23N3O3/c34-29-26(23-15-31-25-14-20(11-12-21(23)25)36-17-18-6-2-1-3-7-18)27(30(35)32-29)24-16-33-13-5-9-19-8-4-10-22(24)28(19)33/h1-4,6-8,10-12,14-16,31H,5,9,13,17H2,(H,32,34,35)
InChIKeySCNCBMZHXKQVNS-UHFFFAOYSA-N
XLogP5.22
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
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-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-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-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione (CID 67980098) is 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-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-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-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-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)=C1c1c[nH]c2cc(OCc3ccccc3)ccc12.
What is the InChIKey of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
The InChIKey is SCNCBMZHXKQVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O3/c34-29-26(23-15-31-25-14-20(11-12-21(23)25)36-17-18-6-2-1-3-7-18)27(30(35)32-29)24-16-33-13-5-9-19-8-4-10-22(24)28(19)33/h1-4,6-8,10-12,14-16,31H,5,9,13,17H2,(H,32,34,35).
What are the key properties of 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione?
3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione has a molecular weight of 473.53 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-(6-phenylmethoxy-1H-indol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 67980098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).