methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate

C20H20N2O4 — CID 122214202

IUPACmethyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate
SMILESCOC(=O)[C@@](CCc1ccccc1)(C[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C20H20N2O4/c1-26-19(23)20(14-22(24)25,12-11-15-7-3-2-4-8-15)17-13-21-18-10-6-5-9-16(17)18/h2-10,13,21H,11-12,14H2,1H3/t20-/m0/s1
InChIKeyKCMXRBRULODYJW-FQEVSTJZSA-N
MW352.39 g/mol
LogP3.49
Rot. Bonds7

About methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate

methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate (PubChem CID 122214202) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate
PubChem CID122214202
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate
SMILESCOC(=O)[C@@](CCc1ccccc1)(C[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C20H20N2O4/c1-26-19(23)20(14-22(24)25,12-11-15-7-3-2-4-8-15)17-13-21-18-10-6-5-9-16(17)18/h2-10,13,21H,11-12,14H2,1H3/t20-/m0/s1
InChIKeyKCMXRBRULODYJW-FQEVSTJZSA-N
XLogP3.49
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.49
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

3-(1-nitro-2-phenylpropan-2-yl)-1H-indole
CID 102227073
dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
CID 12548172
ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate
CID 11780490
ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate
CID 102231763
dimethyl 2-[3-(1H-indol-3-yl)propyl]-2-iodopropanedioate
CID 146165215
2-(1H-indol-3-yl)-2-methylpropanedioic acid
CID 70075508
3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole
CID 146169161
N-[2-(1H-indol-3-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 113084102
benzyl (2R)-2-(2-fluorophenyl)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)acetate
CID 162405712
methyl 3-(1H-indol-3-ylamino)-2,2-dimethylpropanoate
CID 115233577
benzyl (2R)-2-(1H-indol-3-yl)-2-(methoxycarbonylamino)-2-thiophen-3-ylacetate
CID 162405715
methyl (2R)-3-[(4-bromobenzoyl)amino]-2-(1H-indol-3-yl)-2-phenylpropanoate
CID 139042283

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate?
The IUPAC name of methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate (CID 122214202) is methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate.
What is the SMILES notation for methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate?
The canonical SMILES for methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate is COC(=O)[C@@](CCc1ccccc1)(C[N+](=O)[O-])c1c[nH]c2ccccc12.
What is the InChIKey of methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate?
The InChIKey is KCMXRBRULODYJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-26-19(23)20(14-22(24)25,12-11-15-7-3-2-4-8-15)17-13-21-18-10-6-5-9-16(17)18/h2-10,13,21H,11-12,14H2,1H3/t20-/m0/s1.
What are the key properties of methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate?
methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate has a molecular weight of 352.39 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate is sourced from PubChem (CID 122214202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).