(1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H31N3O3 — CID 110205984

About (1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 110205984) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 110205984
• Molecular Formula: C26H31N3O3
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.24
• IUPAC Name: (1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CC(C)CCn1ccc2c(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cccc21
• InChI: InChI=1S/C26H31N3O3/c1-18(2)9-11-27-12-10-21-23(27)6-3-7-24(21)32-17-26(31)28-14-19-13-20(16-28)22-5-4-8-25(30)29(22)15-19/h3-8,10,12,18-20H,9,11,13-17H2,1-2H3/t19-,20+/m1/s1
• InChIKey: NGUADZCEPJYYGZ-UXHICEINSA-N
• XLogP: 3.87
• TPSA: 56.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 110205984) is (1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)CCn1ccc2c(OCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)cccc21.

What is the InChIKey of (1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is NGUADZCEPJYYGZ-UXHICEINSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-18(2)9-11-27-12-10-21-23(27)6-3-7-24(21)32-17-26(31)28-14-19-13-20(16-28)22-5-4-8-25(30)29(22)15-19/h3-8,10,12,18-20H,9,11,13-17H2,1-2H3/t19-,20+/m1/s1.

What are the key properties of (1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 433.55 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[2-[1-(3-methylbutyl)indol-4-yl]oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 110205984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).