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

C22H20N4O3 — CID 41180912

IUPACN-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
SMILESO=C(NC[C@@H](c1cccnc1)N1CCc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N4O3/c27-22(17-6-3-8-19(13-17)26(28)29)24-15-21(18-7-4-11-23-14-18)25-12-10-16-5-1-2-9-20(16)25/h1-9,11,13-14,21H,10,12,15H2,(H,24,27)/t21-/m0/s1
InChIKeyZBEFPLMKBBDEBH-NRFANRHFSA-N
MW388.43 g/mol
LogP3.52
Rot. Bonds6

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

N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide (PubChem CID 41180912) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
PubChem CID41180912
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC NameN-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
SMILESO=C(NC[C@@H](c1cccnc1)N1CCc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H20N4O3/c27-22(17-6-3-8-19(13-17)26(28)29)24-15-21(18-7-4-11-23-14-18)25-12-10-16-5-1-2-9-20(16)25/h1-9,11,13-14,21H,10,12,15H2,(H,24,27)/t21-/m0/s1
InChIKeyZBEFPLMKBBDEBH-NRFANRHFSA-N
XLogP3.52
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.52
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-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 22517432
N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 16832817
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
CID 30716596
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide
CID 16803264
N-[2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-N'-(2-methylphenyl)oxamide
CID 22517445
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 7525967
N'-(3-nitrophenyl)-N-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 41181125
3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931514
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269586
N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide
CID 916839
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 18589031
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 30834711

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide?
The IUPAC name of N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide (CID 41180912) is N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide?
The canonical SMILES for N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide is O=C(NC[C@@H](c1cccnc1)N1CCc2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide?
The InChIKey is ZBEFPLMKBBDEBH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-22(17-6-3-8-19(13-17)26(28)29)24-15-21(18-7-4-11-23-14-18)25-12-10-16-5-1-2-9-20(16)25/h1-9,11,13-14,21H,10,12,15H2,(H,24,27)/t21-/m0/s1.
What are the key properties of N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide?
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide has a molecular weight of 388.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-pyridin-3-ylethyl]-3-nitrobenzamide is sourced from PubChem (CID 41180912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).