trans-(4S,5S)-4-[(9S)-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;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;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

C120H92N10O15 — CID 160846204

About trans-(4S,5S)-4-[(9S)-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;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;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

trans-(4S,5S)-4-[(9S)-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;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;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 160846204) has the molecular formula C120H92N10O15 and a molecular weight of 1914.11 g/mol. Its IUPAC name is trans-(4S,5S)-4-[(9S)-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;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;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: trans-(4S,5S)-4-[(9S)-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;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;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: 160846204
• Molecular Formula: C120H92N10O15
• Molecular Weight: 1914.11 g/mol
• Exact Mass: 1912.67
• IUPAC Name: trans-(4S,5S)-4-[(9S)-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;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;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)[C@@H](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/2C24H18N2O3.C24H20N2O3.2C24H18N2O3/c2*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;3*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/h2*1-7,11-12,22-23,25H,8-10H2;1-7,11-12,19,22-23,25,27H,8-10H2;2*1-7,11-12,22-23,25H,8-10H2/t2*22-,23-;19-,22-,23-;2*22-,23-/m10010/s1
• InChIKey: SIRFMAXOLZXBRQ-GNECQJMKSA-N
• XLogP: 20.44
• TPSA: 362.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1914.11
LogP ≤ 5	20.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(4S,5S)-4-[(9S)-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;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;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 trans-(4S,5S)-4-[(9S)-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;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;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 160846204) is trans-(4S,5S)-4-[(9S)-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;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;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 trans-(4S,5S)-4-[(9S)-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;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;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 trans-(4S,5S)-4-[(9S)-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;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;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)[C@@H](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 trans-(4S,5S)-4-[(9S)-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;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;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 SIRFMAXOLZXBRQ-GNECQJMKSA-N. The full InChI is InChI=1S/2C24H18N2O3.C24H20N2O3.2C24H18N2O3/c2*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;3*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/h2*1-7,11-12,22-23,25H,8-10H2;1-7,11-12,19,22-23,25,27H,8-10H2;2*1-7,11-12,22-23,25H,8-10H2/t2*22-,23-;19-,22-,23-;2*22-,23-/m10010/s1.

What are the key properties of trans-(4S,5S)-4-[(9S)-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;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;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?

trans-(4S,5S)-4-[(9S)-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;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;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 1914.11 g/mol, XLogP of 20.44, 10 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(4S,5S)-4-[(9S)-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;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;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 160846204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).