(2S)-2-tert-butyl-1-[(1S,4S)-5-(6-fluoro-1H-indene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione

C31H32FN3O3 — CID 58286546

About (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-fluoro-1H-indene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione

(2S)-2-tert-butyl-1-[(1S,4S)-5-(6-fluoro-1H-indene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione (PubChem CID 58286546) has the molecular formula C31H32FN3O3 and a molecular weight of 513.61 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-fluoro-1H-indene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-fluoro-1H-indene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
• PubChem CID: 58286546
• Molecular Formula: C31H32FN3O3
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.24
• IUPAC Name: (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-fluoro-1H-indene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)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=Cc2ccc(F)cc2C1
• InChI: InChI=1S/C31H32FN3O3/c1-31(2,3)25(15-28(36)27-13-19-6-4-5-7-26(19)33-27)30(38)35-17-23-14-24(35)16-34(23)29(37)21-10-18-8-9-22(32)12-20(18)11-21/h4-10,12-13,23-25,33H,11,14-17H2,1-3H3/t23-,24-,25+/m0/s1
• InChIKey: YSTNXHVRDXEPJQ-CCDWMCETSA-N
• XLogP: 4.99
• TPSA: 73.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-fluoro-1H-indene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione (CID 58286546) is (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-fluoro-1H-indene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione.

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

The canonical SMILES for (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-fluoro-1H-indene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)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=Cc2ccc(F)cc2C1.

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

The InChIKey is YSTNXHVRDXEPJQ-CCDWMCETSA-N. The full InChI is InChI=1S/C31H32FN3O3/c1-31(2,3)25(15-28(36)27-13-19-6-4-5-7-26(19)33-27)30(38)35-17-23-14-24(35)16-34(23)29(37)21-10-18-8-9-22(32)12-20(18)11-21/h4-10,12-13,23-25,33H,11,14-17H2,1-3H3/t23-,24-,25+/m0/s1.

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

(2S)-2-tert-butyl-1-[(1S,4S)-5-(6-fluoro-1H-indene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione has a molecular weight of 513.61 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-tert-butyl-1-[(1S,4S)-5-(6-fluoro-1H-indene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione is sourced from PubChem (CID 58286546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).