ethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate

C19H20N2O4 — CID 134850883

IUPACethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate
SMILESCCOC(=O)C(C[N+](=O)[O-])(C1=CNC2C=CC=CC12)c1ccccc1
InChIInChI=1S/C19H20N2O4/c1-2-25-18(22)19(13-21(23)24,14-8-4-3-5-9-14)16-12-20-17-11-7-6-10-15(16)17/h3-12,15,17,20H,2,13H2,1H3
InChIKeyYTZFXYRZEJHWFW-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.36
Rot. Bonds6

About ethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate

ethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate (PubChem CID 134850883) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate
PubChem CID134850883
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Nameethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate
SMILESCCOC(=O)C(C[N+](=O)[O-])(C1=CNC2C=CC=CC12)c1ccccc1
InChIInChI=1S/C19H20N2O4/c1-2-25-18(22)19(13-21(23)24,14-8-4-3-5-9-14)16-12-20-17-11-7-6-10-15(16)17/h3-12,15,17,20H,2,13H2,1H3
InChIKeyYTZFXYRZEJHWFW-UHFFFAOYSA-N
XLogP2.36
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3a,7a-dihydro-1H-indol-3-yl)-2-nitro-3-phenylpropanoate
CID 134851013
ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
ethyl (2S)-2-(4-chlorophenyl)-2-(1H-indol-3-yl)-3-nitropropanoate
CID 102231763
ethyl (2S)-2-hydroxy-2-(4-methylphenyl)-3-nitropropanoate
CID 124656085
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919
ethyl (2R)-2-hydroxy-2-(nitromethyl)-4-phenylbutanoate
CID 11780490
ethyl 4-[(2R)-1-ethoxy-2-hydroxy-3-nitro-1-oxopropan-2-yl]benzoate
CID 135017611
ethyl 2-hydroxy-3-nitro-2-pyridin-3-ylpropanoate
CID 167441467
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
ethyl (2R)-2-hydroxy-2-(4-methylsulfanylphenyl)-3-nitropropanoate
CID 101389559
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate?
The IUPAC name of ethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate (CID 134850883) is ethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate.
What is the SMILES notation for ethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate?
The canonical SMILES for ethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate is CCOC(=O)C(C[N+](=O)[O-])(C1=CNC2C=CC=CC12)c1ccccc1.
What is the InChIKey of ethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate?
The InChIKey is YTZFXYRZEJHWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-2-25-18(22)19(13-21(23)24,14-8-4-3-5-9-14)16-12-20-17-11-7-6-10-15(16)17/h3-12,15,17,20H,2,13H2,1H3.
What are the key properties of ethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate?
ethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate has a molecular weight of 340.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3a,7a-dihydro-1H-indol-3-yl)-3-nitro-2-phenylpropanoate is sourced from PubChem (CID 134850883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).