1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone

C28H37N3O — CID 102564474

About 1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone

1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone (PubChem CID 102564474) has the molecular formula C28H37N3O and a molecular weight of 431.62 g/mol. Its IUPAC name is 1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone
• PubChem CID: 102564474
• Molecular Formula: C28H37N3O
• Molecular Weight: 431.62 g/mol
• Exact Mass: 431.29
• IUPAC Name: 1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone
• SMILES: CC(C)n1cc(CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCCC45)C32)c2ccccc21
• InChI: InChI=1S/C28H37N3O/c1-19(2)31-18-22(24-9-3-4-11-26(24)31)16-27(32)30-13-7-8-20-14-21-15-23(28(20)30)17-29-12-6-5-10-25(21)29/h3-4,9,11,14,18-19,21,23,25,28H,5-8,10,12-13,15-17H2,1-2H3/t21-,23-,25?,28?/m0/s1
• InChIKey: HRHOVZHGSNEKQV-LEKSUFQHSA-N
• XLogP: 5.19
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone?

The IUPAC name of 1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone (CID 102564474) is 1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone.

What is the SMILES notation for 1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone?

The canonical SMILES for 1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone is CC(C)n1cc(CC(=O)N2CCCC3=C[C@H]4C[C@@H](CN5CCCCC45)C32)c2ccccc21.

What is the InChIKey of 1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone?

The InChIKey is HRHOVZHGSNEKQV-LEKSUFQHSA-N. The full InChI is InChI=1S/C28H37N3O/c1-19(2)31-18-22(24-9-3-4-11-26(24)31)16-27(32)30-13-7-8-20-14-21-15-23(28(20)30)17-29-12-6-5-10-25(21)29/h3-4,9,11,14,18-19,21,23,25,28H,5-8,10,12-13,15-17H2,1-2H3/t21-,23-,25?,28?/m0/s1.

What are the key properties of 1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone?

1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone has a molecular weight of 431.62 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-propan-2-ylindol-3-yl)ethanone is sourced from PubChem (CID 102564474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).