tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate

C28H34N4O5 — CID 153402955

About tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate

tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate (PubChem CID 153402955) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate
• PubChem CID: 153402955
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate
• SMILES: CN(C)C(=O)/C=C/CCCC(=O)Nc1cccn(Cc2cc3ccccc3n2C(=O)OC(C)(C)C)c1=O
• InChI: InChI=1S/C28H34N4O5/c1-28(2,3)37-27(36)32-21(18-20-12-9-10-14-23(20)32)19-31-17-11-13-22(26(31)35)29-24(33)15-7-6-8-16-25(34)30(4)5/h8-14,16-18H,6-7,15,19H2,1-5H3,(H,29,33)/b16-8+
• InChIKey: MJISWBRCRUXUSK-LZYBPNLTSA-N
• XLogP: 4.39
• TPSA: 102.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate (CID 153402955) is tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate is CN(C)C(=O)/C=C/CCCC(=O)Nc1cccn(Cc2cc3ccccc3n2C(=O)OC(C)(C)C)c1=O.

What is the InChIKey of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate?

The InChIKey is MJISWBRCRUXUSK-LZYBPNLTSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-28(2,3)37-27(36)32-21(18-20-12-9-10-14-23(20)32)19-31-17-11-13-22(26(31)35)29-24(33)15-7-6-8-16-25(34)30(4)5/h8-14,16-18H,6-7,15,19H2,1-5H3,(H,29,33)/b16-8+.

What are the key properties of tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate?

tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate has a molecular weight of 506.60 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[[(E)-7-(dimethylamino)-7-oxohept-5-enoyl]amino]-2-oxo-1-pyridinyl]methyl]indole-1-carboxylate is sourced from PubChem (CID 153402955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).