N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide

C21H19N3O3S — CID 16832817

IUPACN-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
SMILESO=C(NCC(c1cccs1)N1CCc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O3S/c25-21(16-6-3-7-17(13-16)24(26)27)22-14-19(20-9-4-12-28-20)23-11-10-15-5-1-2-8-18(15)23/h1-9,12-13,19H,10-11,14H2,(H,22,25)
InChIKeyLGBSKVOEQOVPES-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.19
Rot. Bonds6

About N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide

N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide (PubChem CID 16832817) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
PubChem CID16832817
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
SMILESO=C(NCC(c1cccs1)N1CCc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O3S/c25-21(16-6-3-7-17(13-16)24(26)27)22-14-19(20-9-4-12-28-20)23-11-10-15-5-1-2-8-18(15)23/h1-9,12-13,19H,10-11,14H2,(H,22,25)
InChIKeyLGBSKVOEQOVPES-UHFFFAOYSA-N
XLogP4.19
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
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-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 7525967
N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 18577709
N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-(trifluoromethyl)benzamide
CID 18577693
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
CID 41180912
4-chloro-N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 7179316
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide
CID 41180956
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide
CID 41180955
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 7526043
3-nitro-N-[(2R)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-2-thiophen-2-ylethyl]benzamide
CID 7525968
N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-methyloxamide
CID 41181013
N'-[(2S)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-N-(2-hydroxyethyl)oxamide
CID 7179412
1-tert-butyl-3-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea
CID 7179244

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide (CID 16832817) is N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide is O=C(NCC(c1cccs1)N1CCc2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide?
The InChIKey is LGBSKVOEQOVPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-21(16-6-3-7-17(13-16)24(26)27)22-14-19(20-9-4-12-28-20)23-11-10-15-5-1-2-8-18(15)23/h1-9,12-13,19H,10-11,14H2,(H,22,25).
What are the key properties of N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide?
N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide has a molecular weight of 393.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide is sourced from PubChem (CID 16832817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).