ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate

C19H17ClN2O4 — CID 102231763

IUPACethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate
SMILESCCOC(=O)[C@@](C[N+](=O)[O-])(c1ccc(Cl)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H17ClN2O4/c1-2-26-18(23)19(12-22(24)25,13-7-9-14(20)10-8-13)16-11-21-17-6-4-3-5-15(16)17/h3-11,21H,2,12H2,1H3/t19-/m0/s1
InChIKeyLEILSDBEKODGRL-IBGZPJMESA-N
MW372.81 g/mol
LogP3.95
Rot. Bonds6

About ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate

ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate (PubChem CID 102231763) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate
PubChem CID102231763
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Nameethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate
SMILESCCOC(=O)[C@@](C[N+](=O)[O-])(c1ccc(Cl)cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C19H17ClN2O4/c1-2-26-18(23)19(12-22(24)25,13-7-9-14(20)10-8-13)16-11-21-17-6-4-3-5-15(16)17/h3-11,21H,2,12H2,1H3/t19-/m0/s1
InChIKeyLEILSDBEKODGRL-IBGZPJMESA-N
XLogP3.95
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.95
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
methyl (2R)-2-(1H-indol-3-yl)-2-(nitromethyl)-4-phenylbutanoate
CID 122214202
(1R)-1-(4-chlorophenyl)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethanol
CID 42624729
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
3-[(2S)-1,1,1-trifluoro-3-nitro-2-[4-(trifluoromethyl)phenyl]propan-2-yl]-1H-indole
CID 146169161
ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
CID 124656085
diethyl 2-(1H-indol-3-ylmethyl)-2-methylpropanedioate
CID 12724509
diethyl 2-amino-2-(1H-indol-3-ylmethyl)propanedioate
CID 14315603
dimethyl 2-ethyl-2-(1H-indol-3-yl)propanedioate
CID 12548172
ethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate
CID 134850883
ethyl 3-(5-chloro-1H-indol-3-yl)-4,4,4-trifluoro-3-hydroxybutanoate
CID 23237339
ethyl 3-amino-2-(4-chlorophenyl)-2-hydroxypropanoate
CID 85373846

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate?
The IUPAC name of ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate (CID 102231763) is ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate.
What is the SMILES notation for ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate?
The canonical SMILES for ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate is CCOC(=O)[C@@](C[N+](=O)[O-])(c1ccc(Cl)cc1)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate?
The InChIKey is LEILSDBEKODGRL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-2-26-18(23)19(12-22(24)25,13-7-9-14(20)10-8-13)16-11-21-17-6-4-3-5-15(16)17/h3-11,21H,2,12H2,1H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate?
ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate has a molecular weight of 372.81 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate is sourced from PubChem (CID 102231763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).