methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C20H23N5O5 — CID 55513691

IUPACmethyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C20H23N5O5/c1-12-18(21-22-24(12)14-7-5-8-15(11-14)25(28)29)19(26)23-16-9-4-3-6-13(16)10-17(23)20(27)30-2/h5,7-8,11,13,16-17H,3-4,6,9-10H2,1-2H3
InChIKeyIOGDDJUGRHHELI-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.43
Rot. Bonds4

About methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 55513691) has the molecular formula C20H23N5O5 and a molecular weight of 413.43 g/mol. Its IUPAC name is methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID55513691
Molecular FormulaC20H23N5O5
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC Namemethyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)C1CC2CCCCC2N1C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C20H23N5O5/c1-12-18(21-22-24(12)14-7-5-8-15(11-14)25(28)29)19(26)23-16-9-4-3-6-13(16)10-17(23)20(27)30-2/h5,7-8,11,13,16-17H,3-4,6,9-10H2,1-2H3
InChIKeyIOGDDJUGRHHELI-UHFFFAOYSA-N
XLogP2.43
TPSA120.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-adamantyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 78842312
[2-(1-aminoethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
CID 119436670
1-[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169413
[3-(methylaminomethyl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119397603
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 55890576
N,N-diethyl-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 134002140
2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55607637
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119637985
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119458149
6-methyl-1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122114139
N-[(6-cyclopentyloxy-3-pyridinyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55802000
4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216974

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 55513691) is methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)C1CC2CCCCC2N1C(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is IOGDDJUGRHHELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5/c1-12-18(21-22-24(12)14-7-5-8-15(11-14)25(28)29)19(26)23-16-9-4-3-6-13(16)10-17(23)20(27)30-2/h5,7-8,11,13,16-17H,3-4,6,9-10H2,1-2H3.
What are the key properties of methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 55513691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).