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

C21H19N3O3S — CID 18577700

IUPACN-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzamide
SMILESO=C(NCC(c1cccs1)N1CCc2ccccc21)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O3S/c25-21(16-7-2-4-9-18(16)24(26)27)22-14-19(20-10-5-13-28-20)23-12-11-15-6-1-3-8-17(15)23/h1-10,13,19H,11-12,14H2,(H,22,25)
InChIKeyXVVIXCUVJPWWHJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.19
Rot. Bonds6

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

N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzamide (PubChem CID 18577700) 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]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzamide
PubChem CID18577700
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzamide
SMILESO=C(NCC(c1cccs1)N1CCc2ccccc21)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H19N3O3S/c25-21(16-7-2-4-9-18(16)24(26)27)22-14-19(20-10-5-13-28-20)23-12-11-15-6-1-3-8-17(15)23/h1-10,13,19H,11-12,14H2,(H,22,25)
InChIKeyXVVIXCUVJPWWHJ-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-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]benzo[b]thiophene-2-carboxamide
CID 2799722
N-[2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 827614
Indolin-1-yl(5-nitrothiophen-2-yl)methanone
CID 4609811
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 724147
N-[2-[[5-(4-phenyl-2,3-dihydroindole-1-carbonyl)thiophen-2-yl]methylamino]ethyl]acetamide
CID 164614217
(z)-3-((5-Nitrothiophen-2-yl)methylene)indolin-2-one
CID 74982383
N-[2-(tert-butylamino)-2-oxoethyl]-2-(2,3-dioxoindol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 3226582
N-cyclopropyl-2-[[2-[ethyl(thiophen-2-ylmethyl)amino]acetyl]amino]benzamide
CID 8718771
5-phenyl-N-[2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 35277770
(3aR,10aS)-4-(thiophen-2-ylmethyl)-3a,4,10,10a-tetrahydrobenzo[e]cyclopenta[b][1,4]diazepin-9(1H)-one
CID 42604828
1-(1-benzothiophen-3-yl)-3-[[(3S)-1-[4-nitro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]propan-1-one
CID 52952304
N-cyclopropyl-2-[[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]amino]benzamide
CID 9403530

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzamide?
The IUPAC name of N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzamide (CID 18577700) is N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzamide is O=C(NCC(c1cccs1)N1CCc2ccccc21)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzamide?
The InChIKey is XVVIXCUVJPWWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-21(16-7-2-4-9-18(16)24(26)27)22-14-19(20-10-5-13-28-20)23-12-11-15-6-1-3-8-17(15)23/h1-10,13,19H,11-12,14H2,(H,22,25).
What are the key properties of N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2-nitrobenzamide?
N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-2-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]-2-nitrobenzamide is sourced from PubChem (CID 18577700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).