bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione)

C96H72N8O12 — CID 158942644

About bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione)

bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione) (PubChem CID 158942644) has the molecular formula C96H72N8O12 and a molecular weight of 1529.68 g/mol. Its IUPAC name is bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione).

Molecular Properties

• Compound Name: bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione)
• PubChem CID: 158942644
• Molecular Formula: C96H72N8O12
• Molecular Weight: 1529.68 g/mol
• Exact Mass: 1528.53
• IUPAC Name: bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione)
• SMILES: O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)CCC3=O)[C@@H]1c1c[nH]c2ccccc12.O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)CCC3=O)[C@@H]1c1c[nH]c2ccccc12.O=C1CC(=O)[C@H](c2cn3c4c(cccc24)CCC3=O)[C@H]1c1c[nH]c2ccccc12.O=C1CC(=O)[C@H](c2cn3c4c(cccc24)CCC3=O)[C@H]1c1c[nH]c2ccccc12
• InChI: InChI=1S/4C24H18N2O3/c4*27-19-10-20(28)23(22(19)16-11-25-18-7-2-1-5-14(16)18)17-12-26-21(29)9-8-13-4-3-6-15(17)24(13)26/h4*1-7,11-12,22-23,25H,8-10H2/t4*22-,23-/m1100/s1
• InChIKey: JKLBIQACAKKALI-FNFKTJIRSA-N
• XLogP: 16.47
• TPSA: 287.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1529.68
LogP ≤ 5	16.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione)?

The IUPAC name of bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione) (CID 158942644) is bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione).

What is the SMILES notation for bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione)?

The canonical SMILES for bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione) is O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)CCC3=O)[C@@H]1c1c[nH]c2ccccc12.O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)CCC3=O)[C@@H]1c1c[nH]c2ccccc12.O=C1CC(=O)[C@H](c2cn3c4c(cccc24)CCC3=O)[C@H]1c1c[nH]c2ccccc12.O=C1CC(=O)[C@H](c2cn3c4c(cccc24)CCC3=O)[C@H]1c1c[nH]c2ccccc12.

What is the InChIKey of bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione)?

The InChIKey is JKLBIQACAKKALI-FNFKTJIRSA-N. The full InChI is InChI=1S/4C24H18N2O3/c4*27-19-10-20(28)23(22(19)16-11-25-18-7-2-1-5-14(16)18)17-12-26-21(29)9-8-13-4-3-6-15(17)24(13)26/h4*1-7,11-12,22-23,25H,8-10H2/t4*22-,23-/m1100/s1.

What are the key properties of bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione)?

bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione) has a molecular weight of 1529.68 g/mol, XLogP of 16.47, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(trans-(4S,5S)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione);bis(trans-(4R,5R)-4-(1H-indol-3-yl)-5-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)cyclopentane-1,3-dione) is sourced from PubChem (CID 158942644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).