[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate

C33H43N5O5 — CID 87142181

About [1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate

[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate (PubChem CID 87142181) has the molecular formula C33H43N5O5 and a molecular weight of 589.74 g/mol. Its IUPAC name is [1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate.

Molecular Properties

• Compound Name: [1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate
• PubChem CID: 87142181
• Molecular Formula: C33H43N5O5
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.33
• IUPAC Name: [1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate
• SMILES: COc1c(C=O)cc(C(C)(C)C)cc1NC(=O)Oc1cc2cccc(CN3CCN(C(=O)[C@@H]4CCCN4C)CC3)c2n1C
• InChI: InChI=1S/C33H43N5O5/c1-33(2,3)25-17-24(21-39)30(42-6)26(19-25)34-32(41)43-28-18-22-9-7-10-23(29(22)36(28)5)20-37-13-15-38(16-14-37)31(40)27-11-8-12-35(27)4/h7,9-10,17-19,21,27H,8,11-16,20H2,1-6H3,(H,34,41)/t27-/m0/s1
• InChIKey: PWEDLVISRHXPQH-MHZLTWQESA-N
• XLogP: 4.65
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate?

The IUPAC name of [1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate (CID 87142181) is [1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate.

What is the SMILES notation for [1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate?

The canonical SMILES for [1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate is COc1c(C=O)cc(C(C)(C)C)cc1NC(=O)Oc1cc2cccc(CN3CCN(C(=O)[C@@H]4CCCN4C)CC3)c2n1C.

What is the InChIKey of [1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate?

The InChIKey is PWEDLVISRHXPQH-MHZLTWQESA-N. The full InChI is InChI=1S/C33H43N5O5/c1-33(2,3)25-17-24(21-39)30(42-6)26(19-25)34-32(41)43-28-18-22-9-7-10-23(29(22)36(28)5)20-37-13-15-38(16-14-37)31(40)27-11-8-12-35(27)4/h7,9-10,17-19,21,27H,8,11-16,20H2,1-6H3,(H,34,41)/t27-/m0/s1.

What are the key properties of [1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate?

[1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate has a molecular weight of 589.74 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-7-[[4-[(2S)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]methyl]indol-2-yl] N-(5-tert-butyl-3-formyl-2-methoxyphenyl)carbamate is sourced from PubChem (CID 87142181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).