[(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate

C17H22N2O4 — CID 15263529

IUPAC[(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@H]2N(C)CC[C@]12c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O4/c1-12(20)23-16-9-5-8-15-17(16,10-11-18(15)2)13-6-3-4-7-14(13)19(21)22/h3-4,6-7,15-16H,5,8-11H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyLTANXZVVHGTJHF-YESZJQIVSA-N
MW318.37 g/mol
LogP2.65
Rot. Bonds3

About [(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate

[(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate (PubChem CID 15263529) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate
PubChem CID15263529
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate
SMILESCC(=O)O[C@H]1CCC[C@@H]2N(C)CC[C@]12c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H22N2O4/c1-12(20)23-16-9-5-8-15-17(16,10-11-18(15)2)13-6-3-4-7-14(13)19(21)22/h3-4,6-7,15-16H,5,8-11H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyLTANXZVVHGTJHF-YESZJQIVSA-N
XLogP2.65
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate?
The IUPAC name of [(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate (CID 15263529) is [(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate.
What is the SMILES notation for [(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate?
The canonical SMILES for [(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate is CC(=O)O[C@H]1CCC[C@@H]2N(C)CC[C@]12c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate?
The InChIKey is LTANXZVVHGTJHF-YESZJQIVSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-12(20)23-16-9-5-8-15-17(16,10-11-18(15)2)13-6-3-4-7-14(13)19(21)22/h3-4,6-7,15-16H,5,8-11H2,1-2H3/t15-,16-,17+/m0/s1.
What are the key properties of [(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate?
[(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate has a molecular weight of 318.37 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7aS)-1-methyl-3a-(2-nitrophenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-4-yl] acetate is sourced from PubChem (CID 15263529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).