5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid

C33H43N5O5 — CID 58493963

About 5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid

5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid (PubChem CID 58493963) has the molecular formula C33H43N5O5 and a molecular weight of 589.74 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid
• PubChem CID: 58493963
• Molecular Formula: C33H43N5O5
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.33
• IUPAC Name: 5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid
• SMILES: COc1c(NC(=O)c2cc3cccc(CN4CCN(C(=O)[C@@H]5CCCN5C)CC4)c3n2C)cc(C(C)(C)C)cc1C(=O)O
• InChI: InChI=1S/C33H43N5O5/c1-33(2,3)23-18-24(32(41)42)29(43-6)25(19-23)34-30(39)27-17-21-9-7-10-22(28(21)36(27)5)20-37-13-15-38(16-14-37)31(40)26-11-8-12-35(26)4/h7,9-10,17-19,26H,8,11-16,20H2,1-6H3,(H,34,39)(H,41,42)/t26-/m0/s1
• InChIKey: NMNLDUUJTRHELX-SANMLTNESA-N
• XLogP: 4.17
• TPSA: 107.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid?

The IUPAC name of 5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid (CID 58493963) is 5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid.

What is the SMILES notation for 5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid?

The canonical SMILES for 5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid is COc1c(NC(=O)c2cc3cccc(CN4CCN(C(=O)[C@@H]5CCCN5C)CC4)c3n2C)cc(C(C)(C)C)cc1C(=O)O.

What is the InChIKey of 5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid?

The InChIKey is NMNLDUUJTRHELX-SANMLTNESA-N. The full InChI is InChI=1S/C33H43N5O5/c1-33(2,3)23-18-24(32(41)42)29(43-6)25(19-23)34-30(39)27-17-21-9-7-10-22(28(21)36(27)5)20-37-13-15-38(16-14-37)31(40)26-11-8-12-35(26)4/h7,9-10,17-19,26H,8,11-16,20H2,1-6H3,(H,34,39)(H,41,42)/t26-/m0/s1.

What are the key properties of 5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid?

5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid has a molecular weight of 589.74 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-methoxy-3-[[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 58493963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).