N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide

C18H17N3O3 — CID 2827451

IUPACN-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
SMILESCC(Cc1c[nH]c2ccccc12)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O3/c1-12(10-14-11-19-17-5-3-2-4-16(14)17)20-18(22)13-6-8-15(9-7-13)21(23)24/h2-9,11-12,19H,10H2,1H3,(H,20,22)
InChIKeyDFEUJLWUCFSYFQ-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.44
Rot. Bonds5

About N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide

N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide (PubChem CID 2827451) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
PubChem CID2827451
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC NameN-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide
SMILESCC(Cc1c[nH]c2ccccc12)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O3/c1-12(10-14-11-19-17-5-3-2-4-16(14)17)20-18(22)13-6-8-15(9-7-13)21(23)24/h2-9,11-12,19H,10H2,1H3,(H,20,22)
InChIKeyDFEUJLWUCFSYFQ-UHFFFAOYSA-N
XLogP3.44
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.44
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

4-[hydroxy(oxido)amino]-N-[1-(1H-indol-3-yl)propan-2-yl]benzamide
CID 163142785
N-[1-(1H-indol-3-yl)propan-2-yl]pyridine-4-carboxamide
CID 3677874
3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide
CID 70159952
(2R)-3-(1H-indol-3-yl)-2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]propan-1-ol
CID 97322520
2-chloro-N-[(2R)-1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 1162947
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
2-amino-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
CID 582689
[2-[[(2S)-1-(1H-indol-3-yl)propan-2-yl]amino]-2-oxoethyl]azanium
CID 6929476
N-[1-(1H-indol-3-yl)propan-2-yl]butanamide
CID 5022905
3-ethoxy-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]benzamide
CID 59897088
benzyl 3-(1H-indol-3-yl)-2-[[2-[[2-[(4-nitrobenzoyl)amino]acetyl]amino]acetyl]amino]propanoate
CID 6734308

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide (CID 2827451) is N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide is CC(Cc1c[nH]c2ccccc12)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide?
The InChIKey is DFEUJLWUCFSYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-12(10-14-11-19-17-5-3-2-4-16(14)17)20-18(22)13-6-8-15(9-7-13)21(23)24/h2-9,11-12,19H,10H2,1H3,(H,20,22).
What are the key properties of N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide?
N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide has a molecular weight of 323.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)propan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 2827451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).