methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate

C12H9F3N2O4 — CID 125474614

IUPACmethyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc12)C(F)(F)F
InChIInChI=1S/C12H9F3N2O4/c1-21-11(18)10(12(13,14)15)8-5-16-9-3-2-6(17(19)20)4-7(8)9/h2-5,10,16H,1H3/t10-/m0/s1
InChIKeyOOBCDSOSYSIJPW-JTQLQIEISA-N
MW302.21 g/mol
LogP2.89
Rot. Bonds3

About methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate

methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate (PubChem CID 125474614) has the molecular formula C12H9F3N2O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate
PubChem CID125474614
Molecular FormulaC12H9F3N2O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Namemethyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc12)C(F)(F)F
InChIInChI=1S/C12H9F3N2O4/c1-21-11(18)10(12(13,14)15)8-5-16-9-3-2-6(17(19)20)4-7(8)9/h2-5,10,16H,1H3/t10-/m0/s1
InChIKeyOOBCDSOSYSIJPW-JTQLQIEISA-N
XLogP2.89
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 3,3,3-trifluoro-2-(2-methyl-5-nitro-1H-indol-3-yl)propanoate
CID 75530455
(2R)-3,3,3-trifluoro-2-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 98042413
(2-methoxy-2-oxoethyl) 2-(5-nitro-1H-indol-3-yl)-2-oxoacetate
CID 10662398
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(5-nitro-1H-indol-3-yl)acetate
CID 11037144
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
3-[cyclopenta-1,3-dien-1-yl-(5-nitro-1H-indol-3-yl)methyl]-5-nitro-1H-indole
CID 139241936
N-hydroxy-7,7-bis(5-nitro-1H-indol-3-yl)heptanamide
CID 45269423
methane;2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 158561072
methyl (6-nitro-1H-indol-3-yl) carbonate
CID 57207350
ethyl 3,3,3-trifluoro-2-(1H-indol-3-yl)propanoate
CID 4527747
N-(1-hydroxy-2-methylpropan-2-yl)-2-(5-nitro-1H-indol-3-yl)acetamide
CID 110000935

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate (CID 125474614) is methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate is COC(=O)[C@H](c1c[nH]c2ccc([N+](=O)[O-])cc12)C(F)(F)F.
What is the InChIKey of methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate?
The InChIKey is OOBCDSOSYSIJPW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H9F3N2O4/c1-21-11(18)10(12(13,14)15)8-5-16-9-3-2-6(17(19)20)4-7(8)9/h2-5,10,16H,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate?
methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate has a molecular weight of 302.21 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3,3-trifluoro-2-(5-nitro-1H-indol-3-yl)propanoate is sourced from PubChem (CID 125474614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).