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

C30H33N7O7 — CID 176815772

IUPAC1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate
SMILES[H]/N=C/c1c(NC2CCCCO2)cc([N+](=O)[O-])cc1-c1cn(Cc2ccc3cc(C(=O)OC)n(C(=O)OC(C)(C)C)c3c2)nn1
InChIInChI=1S/C30H33N7O7/c1-30(2,3)44-29(39)36-25-11-18(8-9-19(25)12-26(36)28(38)42-4)16-35-17-24(33-34-35)21-13-20(37(40)41)14-23(22(21)15-31)32-27-7-5-6-10-43-27/h8-9,11-15,17,27,31-32H,5-7,10,16H2,1-4H3/b31-15+
InChIKeyHJGMEVZWBKOFAI-IBBHUPRXSA-N
MW603.64 g/mol
LogP5.36
Rot. Bonds8

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

1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate (PubChem CID 176815772) has the molecular formula C30H33N7O7 and a molecular weight of 603.64 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate
PubChem CID176815772
Molecular FormulaC30H33N7O7
Molecular Weight603.64 g/mol
Exact Mass603.24
IUPAC Name1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate
SMILES[H]/N=C/c1c(NC2CCCCO2)cc([N+](=O)[O-])cc1-c1cn(Cc2ccc3cc(C(=O)OC)n(C(=O)OC(C)(C)C)c3c2)nn1
InChIInChI=1S/C30H33N7O7/c1-30(2,3)44-29(39)36-25-11-18(8-9-19(25)12-26(36)28(38)42-4)16-35-17-24(33-34-35)21-13-20(37(40)41)14-23(22(21)15-31)32-27-7-5-6-10-43-27/h8-9,11-15,17,27,31-32H,5-7,10,16H2,1-4H3/b31-15+
InChIKeyHJGMEVZWBKOFAI-IBBHUPRXSA-N
XLogP5.36
TPSA176.49 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}

Analyze 1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate (CID 176815772) is 1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate is [H]/N=C/c1c(NC2CCCCO2)cc([N+](=O)[O-])cc1-c1cn(Cc2ccc3cc(C(=O)OC)n(C(=O)OC(C)(C)C)c3c2)nn1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate?
The InChIKey is HJGMEVZWBKOFAI-IBBHUPRXSA-N. The full InChI is InChI=1S/C30H33N7O7/c1-30(2,3)44-29(39)36-25-11-18(8-9-19(25)12-26(36)28(38)42-4)16-35-17-24(33-34-35)21-13-20(37(40)41)14-23(22(21)15-31)32-27-7-5-6-10-43-27/h8-9,11-15,17,27,31-32H,5-7,10,16H2,1-4H3/b31-15+.
What are the key properties of 1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate has a molecular weight of 603.64 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 6-[[4-[2-methanimidoyl-5-nitro-3-(oxan-2-ylamino)phenyl]triazol-1-yl]methyl]indole-1,2-dicarboxylate is sourced from PubChem (CID 176815772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).