tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate

C32H39N7O6 — CID 171084369

About tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate

tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate (PubChem CID 171084369) has the molecular formula C32H39N7O6 and a molecular weight of 617.71 g/mol. Its IUPAC name is tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 171084369
• Molecular Formula: C32H39N7O6
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.30
• IUPAC Name: tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N(Cc1cc2ccc(Cn3cc(-c4cncc([N+](=O)[O-])c4)nn3)cc2n1C(=O)OC(C)(C)C)CC1CCC1
• InChI: InChI=1S/C32H39N7O6/c1-31(2,3)44-29(40)36(17-21-8-7-9-21)19-26-13-23-11-10-22(12-28(23)38(26)30(41)45-32(4,5)6)18-37-20-27(34-35-37)24-14-25(39(42)43)16-33-15-24/h10-16,20-21H,7-9,17-19H2,1-6H3
• InChIKey: HFWWPBUPQGGHHN-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 147.51 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate (CID 171084369) is tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)N(Cc1cc2ccc(Cn3cc(-c4cncc([N+](=O)[O-])c4)nn3)cc2n1C(=O)OC(C)(C)C)CC1CCC1.

What is the InChIKey of tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate?

The InChIKey is HFWWPBUPQGGHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O6/c1-31(2,3)44-29(40)36(17-21-8-7-9-21)19-26-13-23-11-10-22(12-28(23)38(26)30(41)45-32(4,5)6)18-37-20-27(34-35-37)24-14-25(39(42)43)16-33-15-24/h10-16,20-21H,7-9,17-19H2,1-6H3.

What are the key properties of tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate?

tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate has a molecular weight of 617.71 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[cyclobutylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-6-[[4-(5-nitro-3-pyridinyl)triazol-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 171084369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).