methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate

C18H16N2O4 — CID 2207835

IUPACmethyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate
SMILESCOC(=O)[C@H]([C@@H](c1ccccc1)c1cc2ccccc2[nH]1)[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4/c1-24-18(21)17(20(22)23)16(12-7-3-2-4-8-12)15-11-13-9-5-6-10-14(13)19-15/h2-11,16-17,19H,1H3/t16-,17-/m0/s1
InChIKeyXHMIIVKCSKHNFX-IRXDYDNUSA-N
MW324.34 g/mol
LogP3.12
Rot. Bonds5

About methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate

methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate (PubChem CID 2207835) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate
PubChem CID2207835
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Namemethyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate
SMILESCOC(=O)[C@H]([C@@H](c1ccccc1)c1cc2ccccc2[nH]1)[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4/c1-24-18(21)17(20(22)23)16(12-7-3-2-4-8-12)15-11-13-9-5-6-10-14(13)19-15/h2-11,16-17,19H,1H3/t16-,17-/m0/s1
InChIKeyXHMIIVKCSKHNFX-IRXDYDNUSA-N
XLogP3.12
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.12
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'}

Analyze methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
CID 102574001
2-[1-(3-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 102187271
(3S)-3-(1H-indol-2-yl)-1,3-diphenylpropan-1-one
CID 50901499
2-[(1S)-1-(2-methoxyphenyl)-2-nitroethyl]-1H-indole
CID 135007248
methyl 3-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate
CID 134851013
methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate
CID 132561917
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
2-(1H-indol-2-yl)-3-methylpentanoic acid
CID 146350341
(3R)-3-(1H-indol-2-yl)-1-phenylbutan-1-one
CID 102472553
ethyl (3S)-3-(1H-indol-2-yl)butanoate
CID 98010811
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)
CID 162247265
5-methyl-2-[(1S)-2-nitro-1-phenylethyl]-1H-indole
CID 135007255

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate?
The IUPAC name of methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate (CID 2207835) is methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate is COC(=O)[C@H]([C@@H](c1ccccc1)c1cc2ccccc2[nH]1)[N+](=O)[O-].
What is the InChIKey of methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate?
The InChIKey is XHMIIVKCSKHNFX-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-24-18(21)17(20(22)23)16(12-7-3-2-4-8-12)15-11-13-9-5-6-10-14(13)19-15/h2-11,16-17,19H,1H3/t16-,17-/m0/s1.
What are the key properties of methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate?
methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate has a molecular weight of 324.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(1H-indol-2-yl)-2-nitro-3-phenylpropanoate is sourced from PubChem (CID 2207835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).