ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate

C24H21N3O5S — CID 84563543

IUPACethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1NC(=O)CCn1ccc2ccccc21
InChIInChI=1S/C24H21N3O5S/c1-2-32-24(29)22-19(16-7-9-18(10-8-16)27(30)31)15-33-23(22)25-21(28)12-14-26-13-11-17-5-3-4-6-20(17)26/h3-11,13,15H,2,12,14H2,1H3,(H,25,28)
InChIKeyMMAIIHXFWKBLQF-UHFFFAOYSA-N
MW463.52 g/mol
LogP5.48
Rot. Bonds8

About ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate

ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate (PubChem CID 84563543) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate
PubChem CID84563543
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Nameethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1NC(=O)CCn1ccc2ccccc21
InChIInChI=1S/C24H21N3O5S/c1-2-32-24(29)22-19(16-7-9-18(10-8-16)27(30)31)15-33-23(22)25-21(28)12-14-26-13-11-17-5-3-4-6-20(17)26/h3-11,13,15H,2,12,14H2,1H3,(H,25,28)
InChIKeyMMAIIHXFWKBLQF-UHFFFAOYSA-N
XLogP5.48
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198561
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 110503552
ethyl 2-[[2-(6-nitroindazol-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 16961526
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 108807781
4-O-ethyl 2-O-(2-methoxyethyl) 5-(3-indol-1-ylpropanoylamino)-3-methylthiophene-2,4-dicarboxylate
CID 84563545
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
ethyl 2-[4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 2982364
ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4095036
ethyl 4-(furan-2-yl)-2-[[2-(4-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 4793962
ethyl 2-[4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanoylamino]-4-phenylthiophene-3-carboxylate
CID 2237252
ethyl 4-(4-bromophenyl)-2-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-3-carboxylate
CID 19184168
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 28693369

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate (CID 84563543) is ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1NC(=O)CCn1ccc2ccccc21.
What is the InChIKey of ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is MMAIIHXFWKBLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-2-32-24(29)22-19(16-7-9-18(10-8-16)27(30)31)15-33-23(22)25-21(28)12-14-26-13-11-17-5-3-4-6-20(17)26/h3-11,13,15H,2,12,14H2,1H3,(H,25,28).
What are the key properties of ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate?
ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 463.52 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 84563543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).