(1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H25N3O3 — CID 171156974

About (1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 171156974) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 171156974
• Molecular Formula: C22H25N3O3
• Molecular Weight: 379.46 g/mol
• Exact Mass: 379.19
• IUPAC Name: (1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: COc1ccc2[nH]cc(C(O)CN3CC4C[C@@H](C3)c3cccc(=O)n3C4)c2c1
• InChI: InChI=1S/C22H25N3O3/c1-28-16-5-6-19-17(8-16)18(9-23-19)21(26)13-24-10-14-7-15(12-24)20-3-2-4-22(27)25(20)11-14/h2-6,8-9,14-15,21,23,26H,7,10-13H2,1H3/t14?,15-,21?/m0/s1
• InChIKey: ZZDWHMVMVVCQRA-DBWCEAHUSA-N
• XLogP: 2.49
• TPSA: 70.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.46
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 171156974) is (1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc2[nH]cc(C(O)CN3CC4C[C@@H](C3)c3cccc(=O)n3C4)c2c1.

What is the InChIKey of (1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is ZZDWHMVMVVCQRA-DBWCEAHUSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-28-16-5-6-19-17(8-16)18(9-23-19)21(26)13-24-10-14-7-15(12-24)20-3-2-4-22(27)25(20)11-14/h2-6,8-9,14-15,21,23,26H,7,10-13H2,1H3/t14?,15-,21?/m0/s1.

What are the key properties of (1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 379.46 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-11-[2-hydroxy-2-(5-methoxy-1H-indol-3-yl)ethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 171156974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).