methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione

C73H60N6O9 — CID 158840184

About methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione

methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione (PubChem CID 158840184) has the molecular formula C73H60N6O9 and a molecular weight of 1165.32 g/mol. Its IUPAC name is methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione.

Molecular Properties

• Compound Name: methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione
• PubChem CID: 158840184
• Molecular Formula: C73H60N6O9
• Molecular Weight: 1165.32 g/mol
• Exact Mass: 1164.44
• IUPAC Name: methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione
• SMILES: C.O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)C(O)CC3)[C@@H]1c1c[nH]c2ccccc12.O=C1CCn2cc([C@@H]3C(=O)CC(=O)[C@H]3c3c[nH]c4ccccc34)c3cccc1c32.O=C1CCn2cc([C@H]3C(=O)CC(=O)[C@@H]3c3c[nH]c4ccccc34)c3cccc1c32
• InChI: InChI=1S/C24H20N2O3.2C24H18N2O3.CH4/c3*27-19-8-9-26-12-17(14-5-3-6-15(19)24(14)26)23-21(29)10-20(28)22(23)16-11-25-18-7-2-1-4-13(16)18;/h1-7,11-12,19,22-23,25,27H,8-10H2;2*1-7,11-12,22-23,25H,8-10H2;1H4/t19?,22-,23-;2*22-,23-;/m110./s1
• InChIKey: IYDIUPXKBMOQGF-IOBYYBPLSA-N
• XLogP: 12.84
• TPSA: 218.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.32
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione?

The IUPAC name of methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione (CID 158840184) is methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione.

What is the SMILES notation for methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione?

The canonical SMILES for methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione is C.O=C1CC(=O)[C@@H](c2cn3c4c(cccc24)C(O)CC3)[C@@H]1c1c[nH]c2ccccc12.O=C1CCn2cc([C@@H]3C(=O)CC(=O)[C@H]3c3c[nH]c4ccccc34)c3cccc1c32.O=C1CCn2cc([C@H]3C(=O)CC(=O)[C@@H]3c3c[nH]c4ccccc34)c3cccc1c32.

What is the InChIKey of methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione?

The InChIKey is IYDIUPXKBMOQGF-IOBYYBPLSA-N. The full InChI is InChI=1S/C24H20N2O3.2C24H18N2O3.CH4/c3*27-19-8-9-26-12-17(14-5-3-6-15(19)24(14)26)23-21(29)10-20(28)22(23)16-11-25-18-7-2-1-4-13(16)18;/h1-7,11-12,19,22-23,25,27H,8-10H2;2*1-7,11-12,22-23,25H,8-10H2;1H4/t19?,22-,23-;2*22-,23-;/m110./s1.

What are the key properties of methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione?

methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione has a molecular weight of 1165.32 g/mol, XLogP of 12.84, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methane;trans-(4R,5R)-4-(9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione;trans-(4R,5R)-4-(1H-indol-3-yl)-5-(9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)cyclopentane-1,3-dione is sourced from PubChem (CID 158840184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).