(2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione

C30H32N4O3 — CID 58286461

About (2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione

(2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione (PubChem CID 58286461) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is (2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione.

Molecular Properties

• Compound Name: (2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione
• PubChem CID: 58286461
• Molecular Formula: C30H32N4O3
• Molecular Weight: 496.61 g/mol
• Exact Mass: 496.25
• IUPAC Name: (2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione
• SMILES: CC(C)C[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1=Nc2ccccc2C1
• InChI: InChI=1S/C30H32N4O3/c1-18(2)11-21(14-28(35)26-12-19-7-3-5-9-24(19)31-26)29(36)33-16-23-15-22(33)17-34(23)30(37)27-13-20-8-4-6-10-25(20)32-27/h3-10,12,18,21-23,31H,11,13-17H2,1-2H3/t21-,22+,23+/m1/s1
• InChIKey: XKLOIHBIVWRTHJ-VJBWXMMDSA-N
• XLogP: 4.54
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.61
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione?

The IUPAC name of (2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione (CID 58286461) is (2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione.

What is the SMILES notation for (2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione?

The canonical SMILES for (2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione is CC(C)C[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)C1=Nc2ccccc2C1.

What is the InChIKey of (2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione?

The InChIKey is XKLOIHBIVWRTHJ-VJBWXMMDSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-18(2)11-21(14-28(35)26-12-19-7-3-5-9-24(19)31-26)29(36)33-16-23-15-22(33)17-34(23)30(37)27-13-20-8-4-6-10-25(20)32-27/h3-10,12,18,21-23,31H,11,13-17H2,1-2H3/t21-,22+,23+/m1/s1.

What are the key properties of (2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione?

(2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione has a molecular weight of 496.61 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(1S,4S)-5-(3H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)-2-(2-methylpropyl)butane-1,4-dione is sourced from PubChem (CID 58286461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).