ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate

C20H17N3O4 — CID 102343294

IUPACethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(C#N)C(c1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H17N3O4/c1-2-27-20(24)16(11-21)19(13-7-9-14(10-8-13)23(25)26)17-12-22-18-6-4-3-5-15(17)18/h3-10,12,16,19,22H,2H2,1H3
InChIKeyCHJPCKBFAZNOEL-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.91
Rot. Bonds6

About ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate

ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate (PubChem CID 102343294) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate
PubChem CID102343294
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Nameethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(C#N)C(c1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12
InChIInChI=1S/C20H17N3O4/c1-2-27-20(24)16(11-21)19(13-7-9-14(10-8-13)23(25)26)17-12-22-18-6-4-3-5-15(17)18/h3-10,12,16,19,22H,2H2,1H3
InChIKeyCHJPCKBFAZNOEL-UHFFFAOYSA-N
XLogP3.91
TPSA109.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.91
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

1H-indol-3-yl-(4-nitrophenyl)methanol
CID 10265008
diethyl 2-[1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102108904
diethyl 2-[(S)-1H-indol-3-yl-(4-methoxyphenyl)methyl]propanedioate
CID 102476923
methyl (3S)-3-(4-bromophenyl)-3-(1H-indol-3-yl)-2-nitropropanoate
CID 132561917
1-O-ethyl 3-O-methyl (2S)-2-[(S)-1H-indol-3-yl(phenyl)methyl]propanedioate
CID 2036724
ethyl 3-amino-2-(1H-indol-3-yl)-3-oxopropanoate
CID 67232223
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 24851301
ethyl (2R)-2-cyano-3-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]iminopropanoate
CID 8812264
ethyl 2-(1H-indol-3-yl)-4-oxobutanoate
CID 75252498
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
diethyl 2-[(R)-(2-chlorophenyl)-(1H-indol-3-yl)methyl]propanedioate
CID 11153804
ethyl (2R,3R)-2-hydroxy-3-(1H-indol-3-yl)butanoate
CID 14735622

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate (CID 102343294) is ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate is CCOC(=O)C(C#N)C(c1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12.
What is the InChIKey of ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate?
The InChIKey is CHJPCKBFAZNOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-2-27-20(24)16(11-21)19(13-7-9-14(10-8-13)23(25)26)17-12-22-18-6-4-3-5-15(17)18/h3-10,12,16,19,22H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate?
ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate has a molecular weight of 363.37 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 102343294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).