tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate

C30H33N5O3 — CID 24760607

About tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 24760607) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 24760607
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(CNC(=O)c2ccc(-c3cncc(-c4cc5ccccc5[nH]4)n3)cc2)C1
• InChI: InChI=1S/C30H33N5O3/c1-30(2,3)38-29(37)35-14-6-7-20(19-35)16-32-28(36)22-12-10-21(11-13-22)26-17-31-18-27(34-26)25-15-23-8-4-5-9-24(23)33-25/h4-5,8-13,15,17-18,20,33H,6-7,14,16,19H2,1-3H3,(H,32,36)
• InChIKey: IHYDKONBGFJEEL-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate (CID 24760607) is tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNC(=O)c2ccc(-c3cncc(-c4cc5ccccc5[nH]4)n3)cc2)C1.

What is the InChIKey of tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is IHYDKONBGFJEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-30(2,3)38-29(37)35-14-6-7-20(19-35)16-32-28(36)22-12-10-21(11-13-22)26-17-31-18-27(34-26)25-15-23-8-4-5-9-24(23)33-25/h4-5,8-13,15,17-18,20,33H,6-7,14,16,19H2,1-3H3,(H,32,36).

What are the key properties of tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 511.63 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[[4-[6-(1H-indol-2-yl)pyrazin-2-yl]benzoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 24760607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).