4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide

C26H25N3O5 — CID 46533478

IUPAC4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C26H25N3O5/c1-3-34-25-14-23(29(31)32)19(13-24(25)33-2)26(30)28-15-20(17-9-5-4-6-10-17)21-16-27-22-12-8-7-11-18(21)22/h4-14,16,20,27H,3,15H2,1-2H3,(H,28,30)
InChIKeyYYCBVEGMHTWYRG-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.05
Rot. Bonds9

About 4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide

4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide (PubChem CID 46533478) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is 4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide
PubChem CID46533478
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C26H25N3O5/c1-3-34-25-14-23(29(31)32)19(13-24(25)33-2)26(30)28-15-20(17-9-5-4-6-10-17)21-16-27-22-12-8-7-11-18(21)22/h4-14,16,20,27H,3,15H2,1-2H3,(H,28,30)
InChIKeyYYCBVEGMHTWYRG-UHFFFAOYSA-N
XLogP5.05
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.05
H-Bond Donors ≤ 52
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

N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119527730
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methoxybenzamide
CID 17014418
N-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 29204635
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 41453308
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-methoxy-5-methylbenzamide
CID 55395701
3-chloro-N-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzamide
CID 29204639
N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35573472
N-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-2-methylbenzamide
CID 35180736
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 4683135
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119692889

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide (CID 46533478) is 4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide is CCOc1cc([N+](=O)[O-])c(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1OC.
What is the InChIKey of 4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide?
The InChIKey is YYCBVEGMHTWYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-3-34-25-14-23(29(31)32)19(13-24(25)33-2)26(30)28-15-20(17-9-5-4-6-10-17)21-16-27-22-12-8-7-11-18(21)22/h4-14,16,20,27H,3,15H2,1-2H3,(H,28,30).
What are the key properties of 4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide?
4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide has a molecular weight of 459.50 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 46533478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).