[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C21H18N2O5 — CID 7794569

IUPAC[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCCc1cccc2c(C(=O)COC(=O)/C=C/c3ccccc3[N+](=O)[O-])c[nH]c12
InChIInChI=1S/C21H18N2O5/c1-2-14-7-5-8-16-17(12-22-21(14)16)19(24)13-28-20(25)11-10-15-6-3-4-9-18(15)23(26)27/h3-12,22H,2,13H2,1H3/b11-10+
InChIKeyILWDKVMSUNTPQW-ZHACJKMWSA-N
MW378.38 g/mol
LogP4.08
Rot. Bonds7

About [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 7794569) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID7794569
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESCCc1cccc2c(C(=O)COC(=O)/C=C/c3ccccc3[N+](=O)[O-])c[nH]c12
InChIInChI=1S/C21H18N2O5/c1-2-14-7-5-8-16-17(12-22-21(14)16)19(24)13-28-20(25)11-10-15-6-3-4-9-18(15)23(26)27/h3-12,22H,2,13H2,1H3/b11-10+
InChIKeyILWDKVMSUNTPQW-ZHACJKMWSA-N
XLogP4.08
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873987
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8015241
phenacyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2346607
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-nitrobenzoate
CID 7859423
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2499208
trans-[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7777256
1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 7865159
[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2367604
[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287837
(2-ethoxyphenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 8605194
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 7483516
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287846

Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 7794569) is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is CCc1cccc2c(C(=O)COC(=O)/C=C/c3ccccc3[N+](=O)[O-])c[nH]c12.
What is the InChIKey of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is ILWDKVMSUNTPQW-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-2-14-7-5-8-16-17(12-22-21(14)16)19(24)13-28-20(25)11-10-15-6-3-4-9-18(15)23(26)27/h3-12,22H,2,13H2,1H3/b11-10+.
What are the key properties of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 378.38 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7794569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).