sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite

C27H33N4NaO9 — CID 160883044

IUPACsodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite
SMILESC.CCOC(=O)C(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CCOC(=O)C(C)c1cc2ccccc2[nH]1.O=NO[O-].[Na+]
InChIInChI=1S/C13H14N2O4.C13H15NO2.CH4.HNO3.Na/c1-3-19-13(16)8(2)12-7-9-6-10(15(17)18)4-5-11(9)14-12;1-3-16-13(15)9(2)12-8-10-6-4-5-7-11(10)14-12;;2-1-4-3;/h4-8,14H,3H2,1-2H3;4-9,14H,3H2,1-2H3;1H4;3H;/q;;;;+1/p-1
InChIKeySNGWOEKICLGDRI-UHFFFAOYSA-M
MW580.57 g/mol
LogP2.18
Rot. Bonds8

About sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite

sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite (PubChem CID 160883044) has the molecular formula C27H33N4NaO9 and a molecular weight of 580.57 g/mol. Its IUPAC name is sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite.

Molecular Properties

Compound Namesodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite
PubChem CID160883044
Molecular FormulaC27H33N4NaO9
Molecular Weight580.57 g/mol
Exact Mass580.21
IUPAC Namesodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite
SMILESC.CCOC(=O)C(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CCOC(=O)C(C)c1cc2ccccc2[nH]1.O=NO[O-].[Na+]
InChIInChI=1S/C13H14N2O4.C13H15NO2.CH4.HNO3.Na/c1-3-19-13(16)8(2)12-7-9-6-10(15(17)18)4-5-11(9)14-12;1-3-16-13(15)9(2)12-8-10-6-4-5-7-11(10)14-12;;2-1-4-3;/h4-8,14H,3H2,1-2H3;4-9,14H,3H2,1-2H3;1H4;3H;/q;;;;+1/p-1
InChIKeySNGWOEKICLGDRI-UHFFFAOYSA-M
XLogP2.18
TPSA189.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.57
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-nitro-1H-indol-2-yl)acetate
CID 101024398
ethyl (3S)-3-(1H-indol-2-yl)butanoate
CID 98010811
5-nitro-2-propyl-1H-indole
CID 12026883
methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate
CID 2207835
ethyl 3-benzhydryl-5-nitro-1H-indole-2-carboxylate
CID 10501153
ethyl 1H-indole-2-carboxylate;ethyl (2Z)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 87843785
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
1H-indole;5-nitro-1H-indole
CID 172790290
methyl 2-[(5-nitro-1H-indole-2-carbonyl)amino]benzoate
CID 162668769
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
ethyl 5-nitro-1-propylindole-2-carboxylate
CID 12068604
2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid
CID 118322158

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite?
The IUPAC name of sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite (CID 160883044) is sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite.
What is the SMILES notation for sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite?
The canonical SMILES for sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite is C.CCOC(=O)C(C)c1cc2cc([N+](=O)[O-])ccc2[nH]1.CCOC(=O)C(C)c1cc2ccccc2[nH]1.O=NO[O-].[Na+].
What is the InChIKey of sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite?
The InChIKey is SNGWOEKICLGDRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N2O4.C13H15NO2.CH4.HNO3.Na/c1-3-19-13(16)8(2)12-7-9-6-10(15(17)18)4-5-11(9)14-12;1-3-16-13(15)9(2)12-8-10-6-4-5-7-11(10)14-12;;2-1-4-3;/h4-8,14H,3H2,1-2H3;4-9,14H,3H2,1-2H3;1H4;3H;/q;;;;+1/p-1.
What are the key properties of sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite?
sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite has a molecular weight of 580.57 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite is sourced from PubChem (CID 160883044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).