1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one

C25H25N3O — CID 10045507

About 1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one

1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one (PubChem CID 10045507) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one
• PubChem CID: 10045507
• Molecular Formula: C25H25N3O
• Molecular Weight: 383.50 g/mol
• Exact Mass: 383.20
• IUPAC Name: 1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one
• SMILES: O=C(CCCc1cc2ccccc2[nH]1)N1[C@H]2CC[C@@H]1c1c([nH]c3ccccc13)C2
• InChI: InChI=1S/C25H25N3O/c29-24(11-5-7-17-14-16-6-1-3-9-20(16)26-17)28-18-12-13-23(28)25-19-8-2-4-10-21(19)27-22(25)15-18/h1-4,6,8-10,14,18,23,26-27H,5,7,11-13,15H2/t18-,23+/m0/s1
• InChIKey: OTMPWUHPGRZCDR-FDDCHVKYSA-N
• XLogP: 5.26
• TPSA: 51.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.50
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one?

The IUPAC name of 1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one (CID 10045507) is 1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one.

What is the SMILES notation for 1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one?

The canonical SMILES for 1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one is O=C(CCCc1cc2ccccc2[nH]1)N1[C@H]2CC[C@@H]1c1c([nH]c3ccccc13)C2.

What is the InChIKey of 1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one?

The InChIKey is OTMPWUHPGRZCDR-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H25N3O/c29-24(11-5-7-17-14-16-6-1-3-9-20(16)26-17)28-18-12-13-23(28)25-19-8-2-4-10-21(19)27-22(25)15-18/h1-4,6,8-10,14,18,23,26-27H,5,7,11-13,15H2/t18-,23+/m0/s1.

What are the key properties of 1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one?

1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one has a molecular weight of 383.50 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,12S)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl]-4-(1H-indol-2-yl)butan-1-one is sourced from PubChem (CID 10045507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).