N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide

C17H15N3O3S — CID 2156357

IUPACN-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide
SMILESO=C(NCCSc1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O3S/c21-17(12-4-3-5-13(10-12)20(22)23)18-8-9-24-16-11-19-15-7-2-1-6-14(15)16/h1-7,10-11,19H,8-9H2,(H,18,21)
InChIKeyVCMVBAPTPWBRDW-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.60
Rot. Bonds6

About N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide

N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide (PubChem CID 2156357) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide
PubChem CID2156357
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC NameN-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide
SMILESO=C(NCCSc1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O3S/c21-17(12-4-3-5-13(10-12)20(22)23)18-8-9-24-16-11-19-15-7-2-1-6-14(15)16/h1-7,10-11,19H,8-9H2,(H,18,21)
InChIKeyVCMVBAPTPWBRDW-UHFFFAOYSA-N
XLogP3.60
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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3-nitro-N-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]benzamide
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N-[2-[[2-(2-chlorophenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 55351916
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CID 8743437
N-[2-(1H-benzimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 719296
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide (CID 2156357) is N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide is O=C(NCCSc1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide?
The InChIKey is VCMVBAPTPWBRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c21-17(12-4-3-5-13(10-12)20(22)23)18-8-9-24-16-11-19-15-7-2-1-6-14(15)16/h1-7,10-11,19H,8-9H2,(H,18,21).
What are the key properties of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide?
N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide has a molecular weight of 341.39 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-ylsulfanyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 2156357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).