3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide

C20H21N3O3 — CID 70159952

IUPAC3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide
SMILESCC(Cc1c[nH]c2ccccc12)C(=O)NC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O3/c1-13(11-16-12-21-19-6-4-3-5-18(16)19)20(24)22-14(2)15-7-9-17(10-8-15)23(25)26/h3-10,12-14,21H,11H2,1-2H3,(H,22,24)
InChIKeyLQABODSNVGEQOO-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.13
Rot. Bonds6

About 3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide

3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide (PubChem CID 70159952) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide
PubChem CID70159952
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide
SMILESCC(Cc1c[nH]c2ccccc12)C(=O)NC(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O3/c1-13(11-16-12-21-19-6-4-3-5-18(16)19)20(24)22-14(2)15-7-9-17(10-8-15)23(25)26/h3-10,12-14,21H,11H2,1-2H3,(H,22,24)
InChIKeyLQABODSNVGEQOO-UHFFFAOYSA-N
XLogP4.13
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2R)-3-(1H-indol-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]propan-1-ol
CID 97322520
N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
CID 2827451
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
2-acetamido-3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 4224605
(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 119956347
(2S)-2-amino-3-(1H-indol-3-yl)-N-[1-(4-methoxyphenyl)ethyl]propanamide
CID 119956362
2-methylpropyl N-[(2R)-3-(1H-indol-3-yl)-1-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 40586800
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
methyl (2S)-3-(1H-indol-3-yl)-2-[[5-(4-nitrophenyl)pyridine-2-carbonyl]amino]propanoate
CID 163707610
(E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine
CID 15473987
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
1H-indol-3-yl-(4-nitrophenyl)methanol
CID 10265008

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide?
The IUPAC name of 3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide (CID 70159952) is 3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide?
The canonical SMILES for 3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide is CC(Cc1c[nH]c2ccccc12)C(=O)NC(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide?
The InChIKey is LQABODSNVGEQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13(11-16-12-21-19-6-4-3-5-18(16)19)20(24)22-14(2)15-7-9-17(10-8-15)23(25)26/h3-10,12-14,21H,11H2,1-2H3,(H,22,24).
What are the key properties of 3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide?
3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide has a molecular weight of 351.41 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide is sourced from PubChem (CID 70159952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).