(2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C15H18N4O5 — CID 100566091

IUPAC(2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O5/c16-15(20)14-7-9-3-1-2-4-11(9)17(14)12-6-5-10(18(21)22)8-13(12)19(23)24/h5-6,8-9,11,14H,1-4,7H2,(H2,16,20)/t9-,11+,14+/m1/s1
InChIKeyMNPSFEMZUCGMAY-PUYPPJJSSA-N
MW334.33 g/mol
LogP2.13
Rot. Bonds4

About (2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 100566091) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID100566091
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Name(2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C15H18N4O5/c16-15(20)14-7-9-3-1-2-4-11(9)17(14)12-6-5-10(18(21)22)8-13(12)19(23)24/h5-6,8-9,11,14H,1-4,7H2,(H2,16,20)/t9-,11+,14+/m1/s1
InChIKeyMNPSFEMZUCGMAY-PUYPPJJSSA-N
XLogP2.13
TPSA132.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 51131854
(2R,3aR,7aR)-1-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 52502783
1-[(5-fluoro-2-nitrophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 51105630
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-nitrobenzoic acid
CID 82752626
1-(3-nitro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16793756
1-(2,4-dinitrophenyl)azocane
CID 9311675
1-(2,4-dinitrophenyl)azepane
CID 2731658
6-(2,4-dinitrophenyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683457
1-(4-formyl-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 43083187
1-cyclohexyl-2-(2,4-dinitrophenyl)-3,3-dimethyldiaziridine
CID 134868283
4-[1-(2,4-dinitrophenyl)piperidin-2-yl]pyrrolidin-2-one
CID 75436444

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 100566091) is (2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is MNPSFEMZUCGMAY-PUYPPJJSSA-N. The full InChI is InChI=1S/C15H18N4O5/c16-15(20)14-7-9-3-1-2-4-11(9)17(14)12-6-5-10(18(21)22)8-13(12)19(23)24/h5-6,8-9,11,14H,1-4,7H2,(H2,16,20)/t9-,11+,14+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 334.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-(2,4-dinitrophenyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 100566091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).