(2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

C31H33FN4O4 — CID 58286440

About (2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

(2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (PubChem CID 58286440) has the molecular formula C31H33FN4O4 and a molecular weight of 544.63 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
• PubChem CID: 58286440
• Molecular Formula: C31H33FN4O4
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.25
• IUPAC Name: (2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
• SMILES: COc1cccc2cc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](CC(=O)c3cc4cccc(F)c4[nH]3)C(C)(C)C)[nH]c12
• InChI: InChI=1S/C31H33FN4O4/c1-31(2,3)21(14-25(37)23-11-17-7-5-9-22(32)27(17)33-23)29(38)35-15-20-13-19(35)16-36(20)30(39)24-12-18-8-6-10-26(40-4)28(18)34-24/h5-12,19-21,33-34H,13-16H2,1-4H3/t19-,20-,21+/m0/s1
• InChIKey: OQWIYNVVXDTGEN-PCCBWWKXSA-N
• XLogP: 5.16
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The IUPAC name of (2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (CID 58286440) is (2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.

What is the SMILES notation for (2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The canonical SMILES for (2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is COc1cccc2cc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](CC(=O)c3cc4cccc(F)c4[nH]3)C(C)(C)C)[nH]c12.

What is the InChIKey of (2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The InChIKey is OQWIYNVVXDTGEN-PCCBWWKXSA-N. The full InChI is InChI=1S/C31H33FN4O4/c1-31(2,3)21(14-25(37)23-11-17-7-5-9-22(32)27(17)33-23)29(38)35-15-20-13-19(35)16-36(20)30(39)24-12-18-8-6-10-26(40-4)28(18)34-24/h5-12,19-21,33-34H,13-16H2,1-4H3/t19-,20-,21+/m0/s1.

What are the key properties of (2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

(2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione has a molecular weight of 544.63 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-tert-butyl-4-(7-fluoro-1H-indol-2-yl)-1-[(1S,4S)-5-(7-methoxy-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is sourced from PubChem (CID 58286440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).