[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

C20H16N4O5 — CID 4844045

IUPAC[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C20H16N4O5/c21-10-14-9-15(24(27)28)6-7-17(14)23-19(25)12-29-20(26)8-5-13-11-22-18-4-2-1-3-16(13)18/h1-4,6-7,9,11,22H,5,8,12H2,(H,23,25)
InChIKeyZFKHMPULTUCJRL-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.06
Rot. Bonds7

About [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate

[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (PubChem CID 4844045) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
PubChem CID4844045
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C20H16N4O5/c21-10-14-9-15(24(27)28)6-7-17(14)23-19(25)12-29-20(26)8-5-13-11-22-18-4-2-1-3-16(13)18/h1-4,6-7,9,11,22H,5,8,12H2,(H,23,25)
InChIKeyZFKHMPULTUCJRL-UHFFFAOYSA-N
XLogP3.06
TPSA138.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3485134
[2-(4-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 16645384
[2-(3-nitrophenyl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 1497608
N-(2-cyanophenyl)-3-(1H-indol-3-yl)propanamide
CID 110864691
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776210
[2-[5-(dimethylsulfamoyl)-2-methoxyanilino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 5026554
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228741
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2095378
2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile
CID 95981821
(3-nitrophenyl) 3-(1H-indol-3-yl)propanoate
CID 4813393
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3466993
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate (CID 4844045) is [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
The InChIKey is ZFKHMPULTUCJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c21-10-14-9-15(24(27)28)6-7-17(14)23-19(25)12-29-20(26)8-5-13-11-22-18-4-2-1-3-16(13)18/h1-4,6-7,9,11,22H,5,8,12H2,(H,23,25).
What are the key properties of [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate?
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate has a molecular weight of 392.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4844045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).