methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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

C98H80N8O14 — CID 158684462

About methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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

methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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 158684462) has the molecular formula C98H80N8O14 and a molecular weight of 1593.76 g/mol. Its IUPAC name is methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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: methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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: 158684462
• Molecular Formula: C98H80N8O14
• Molecular Weight: 1593.76 g/mol
• Exact Mass: 1592.58
• IUPAC Name: methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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: COC(=O)CCc1cccc2c([C@@H]3C(=O)CC(=O)[C@H]3c3c[nH]c4ccccc34)c[nH]c12.COC(=O)CCc1cccc2c([C@H]3C(=O)CC(=O)[C@@H]3c3c[nH]c4ccccc34)c[nH]c12.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/2C25H22N2O4.2C24H18N2O3/c2*1-31-22(30)10-9-14-5-4-7-16-18(13-27-25(14)16)24-21(29)11-20(28)23(24)17-12-26-19-8-3-2-6-15(17)19;2*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/h2*2-8,12-13,23-24,26-27H,9-11H2,1H3;2*1-7,11-12,22-23,25H,8-10H2/t2*23-,24-;2*22-,23-/m1010/s1
• InChIKey: IFNZUKZOULVWLB-ALEZHKTDSA-N
• XLogP: 16.56
• TPSA: 327.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1593.76
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	6
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 methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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 methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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 158684462) is methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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 methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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 methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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 COC(=O)CCc1cccc2c([C@@H]3C(=O)CC(=O)[C@H]3c3c[nH]c4ccccc34)c[nH]c12.COC(=O)CCc1cccc2c([C@H]3C(=O)CC(=O)[C@@H]3c3c[nH]c4ccccc34)c[nH]c12.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 methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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 IFNZUKZOULVWLB-ALEZHKTDSA-N. The full InChI is InChI=1S/2C25H22N2O4.2C24H18N2O3/c2*1-31-22(30)10-9-14-5-4-7-16-18(13-27-25(14)16)24-21(29)11-20(28)23(24)17-12-26-19-8-3-2-6-15(17)19;2*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/h2*2-8,12-13,23-24,26-27H,9-11H2,1H3;2*1-7,11-12,22-23,25H,8-10H2/t2*23-,24-;2*22-,23-/m1010/s1.

What are the key properties of methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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?

methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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 1593.76 g/mol, XLogP of 16.56, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-[(1R,2R)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;methyl 3-[3-[(1S,2S)-2-(1H-indol-3-yl)-3,5-dioxocyclopentyl]-1H-indol-7-yl]propanoate;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 158684462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).