tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate

C29H33N7O6 — CID 176815675

About tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate

tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate (PubChem CID 176815675) has the molecular formula C29H33N7O6 and a molecular weight of 575.63 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 176815675
• Molecular Formula: C29H33N7O6
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.25
• IUPAC Name: tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate
• SMILES: [H]/N=C/c1c(NC2CCCCO2)cc([N+](=O)[O-])cc1-c1cn(Cc2ccc3cc(CO)n(C(=O)OC(C)(C)C)c3c2)nn1
• InChI: InChI=1S/C29H33N7O6/c1-29(2,3)42-28(38)35-21(17-37)11-19-8-7-18(10-26(19)35)15-34-16-25(32-33-34)22-12-20(36(39)40)13-24(23(22)14-30)31-27-6-4-5-9-41-27/h7-8,10-14,16,27,30-31,37H,4-6,9,15,17H2,1-3H3/b30-14+
• InChIKey: RTMIAGAVHPJHLN-AMVVHIIESA-N
• XLogP: 5.07
• TPSA: 170.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate (CID 176815675) is tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate is [H]/N=C/c1c(NC2CCCCO2)cc([N+](=O)[O-])cc1-c1cn(Cc2ccc3cc(CO)n(C(=O)OC(C)(C)C)c3c2)nn1.

What is the InChIKey of tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate?

The InChIKey is RTMIAGAVHPJHLN-AMVVHIIESA-N. The full InChI is InChI=1S/C29H33N7O6/c1-29(2,3)42-28(38)35-21(17-37)11-19-8-7-18(10-26(19)35)15-34-16-25(32-33-34)22-12-20(36(39)40)13-24(23(22)14-30)31-27-6-4-5-9-41-27/h7-8,10-14,16,27,30-31,37H,4-6,9,15,17H2,1-3H3/b30-14+.

What are the key properties of tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate?

tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate has a molecular weight of 575.63 g/mol, XLogP of 5.07, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(hydroxymethyl)-6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 176815675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).