(2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione

C33H38N4O3 — CID 58286391

About (2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione

(2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione (PubChem CID 58286391) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione
• PubChem CID: 58286391
• Molecular Formula: C33H38N4O3
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.29
• IUPAC Name: (2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione
• SMILES: CN(C)c1ccc2cc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](CC(=O)C3=Cc4ccccc4C3)C(C)(C)C)[nH]c2c1
• InChI: InChI=1S/C33H38N4O3/c1-33(2,3)27(17-30(38)23-12-20-8-6-7-9-21(20)13-23)31(39)36-18-26-15-25(36)19-37(26)32(40)29-14-22-10-11-24(35(4)5)16-28(22)34-29/h6-12,14,16,25-27,34H,13,15,17-19H2,1-5H3/t25-,26-,27+/m0/s1
• InChIKey: ZNHCTMXNLIYXTA-GMQQYTKMSA-N
• XLogP: 4.92
• TPSA: 76.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione?

The IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione (CID 58286391) is (2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione.

What is the SMILES notation for (2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione?

The canonical SMILES for (2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione is CN(C)c1ccc2cc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](CC(=O)C3=Cc4ccccc4C3)C(C)(C)C)[nH]c2c1.

What is the InChIKey of (2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione?

The InChIKey is ZNHCTMXNLIYXTA-GMQQYTKMSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-33(2,3)27(17-30(38)23-12-20-8-6-7-9-21(20)13-23)31(39)36-18-26-15-25(36)19-37(26)32(40)29-14-22-10-11-24(35(4)5)16-28(22)34-29/h6-12,14,16,25-27,34H,13,15,17-19H2,1-5H3/t25-,26-,27+/m0/s1.

What are the key properties of (2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione?

(2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione has a molecular weight of 538.69 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-tert-butyl-1-[(1S,4S)-5-[6-(dimethylamino)-1H-indole-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-inden-2-yl)butane-1,4-dione is sourced from PubChem (CID 58286391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).