ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate

C22H22N2O6 — CID 10501715

IUPACethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate
SMILESCCOC(=O)C(C(=O)c1ccc(OC)cc1)C(C[N+](=O)[O-])c1ccc2cc[nH]c2c1
InChIInChI=1S/C22H22N2O6/c1-3-30-22(26)20(21(25)15-6-8-17(29-2)9-7-15)18(13-24(27)28)16-5-4-14-10-11-23-19(14)12-16/h4-12,18,20,23H,3,13H2,1-2H3
InChIKeyXTXVYQXOOISNOQ-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.60
Rot. Bonds9

About ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate

ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate (PubChem CID 10501715) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate
PubChem CID10501715
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Nameethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate
SMILESCCOC(=O)C(C(=O)c1ccc(OC)cc1)C(C[N+](=O)[O-])c1ccc2cc[nH]c2c1
InChIInChI=1S/C22H22N2O6/c1-3-30-22(26)20(21(25)15-6-8-17(29-2)9-7-15)18(13-24(27)28)16-5-4-14-10-11-23-19(14)12-16/h4-12,18,20,23H,3,13H2,1-2H3
InChIKeyXTXVYQXOOISNOQ-UHFFFAOYSA-N
XLogP3.60
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
CID 10833035
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate
CID 98067227
ethyl (2R)-4-(4-methoxyphenyl)-2-(nitromethyl)-4-oxobutanoate
CID 101487573
3-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-2-methyl-4-nitrobutan-1-one
CID 18735548
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
ethyl (3S)-3-amino-3-(1H-indol-6-yl)propanoate
CID 171225204
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate?
The IUPAC name of ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate (CID 10501715) is ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate.
What is the SMILES notation for ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate?
The canonical SMILES for ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate is CCOC(=O)C(C(=O)c1ccc(OC)cc1)C(C[N+](=O)[O-])c1ccc2cc[nH]c2c1.
What is the InChIKey of ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate?
The InChIKey is XTXVYQXOOISNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-3-30-22(26)20(21(25)15-6-8-17(29-2)9-7-15)18(13-24(27)28)16-5-4-14-10-11-23-19(14)12-16/h4-12,18,20,23H,3,13H2,1-2H3.
What are the key properties of ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate?
ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate has a molecular weight of 410.43 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate is sourced from PubChem (CID 10501715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).