N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide

C18H19N3O4 — CID 37204760

IUPACN-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide
SMILESC[C@@H](CNC(=O)c1ccc([N+](=O)[O-])c(O)c1)N1CCc2ccccc21
InChIInChI=1S/C18H19N3O4/c1-12(20-9-8-13-4-2-3-5-15(13)20)11-19-18(23)14-6-7-16(21(24)25)17(22)10-14/h2-7,10,12,22H,8-9,11H2,1H3,(H,19,23)/t12-/m0/s1
InChIKeyOPNDJZCWGZMWMD-LBPRGKRZSA-N
MW341.37 g/mol
LogP2.48
Rot. Bonds5

About N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide

N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide (PubChem CID 37204760) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide
PubChem CID37204760
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC NameN-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide
SMILESC[C@@H](CNC(=O)c1ccc([N+](=O)[O-])c(O)c1)N1CCc2ccccc21
InChIInChI=1S/C18H19N3O4/c1-12(20-9-8-13-4-2-3-5-15(13)20)11-19-18(23)14-6-7-16(21(24)25)17(22)10-14/h2-7,10,12,22H,8-9,11H2,1H3,(H,19,23)/t12-/m0/s1
InChIKeyOPNDJZCWGZMWMD-LBPRGKRZSA-N
XLogP2.48
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
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

3-chloro-N-[(2R)-2-(2,3-dihydroindol-1-yl)propyl]-4-hydroxybenzamide
CID 37193661
N-(2,2-dicyclopropylethyl)-3-hydroxy-4-nitrobenzamide
CID 103711997
3-hydroxy-N-(2-methylsulfinylpropyl)-4-nitrobenzamide
CID 103846983
2-amino-N-[2-(2,3-dihydroindol-1-yl)propyl]benzamide;dihydrochloride
CID 119946701
N-[2-(2,3-dihydroindol-1-yl)propyl]-2-hydroxy-3-methoxybenzamide
CID 112819645
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
CID 27556731
N-[2-(diethylamino)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
CID 18167201
(2S)-N-[(2R)-2-(2,3-dihydroindol-1-yl)propyl]-2-methylsulfonylpropanamide
CID 94028724
N-[(2R)-2-(2,3-dihydroindol-1-yl)propyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976526
4-amino-N-[2-(2,3-dihydroindol-1-yl)propyl]pentanamide;dihydrochloride
CID 120564829
3-hydroxy-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-nitrobenzamide
CID 24639919
N-[2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 16832817

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide?
The IUPAC name of N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide (CID 37204760) is N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide is C[C@@H](CNC(=O)c1ccc([N+](=O)[O-])c(O)c1)N1CCc2ccccc21.
What is the InChIKey of N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide?
The InChIKey is OPNDJZCWGZMWMD-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-12(20-9-8-13-4-2-3-5-15(13)20)11-19-18(23)14-6-7-16(21(24)25)17(22)10-14/h2-7,10,12,22H,8-9,11H2,1H3,(H,19,23)/t12-/m0/s1.
What are the key properties of N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide?
N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide has a molecular weight of 341.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-hydroxy-4-nitrobenzamide is sourced from PubChem (CID 37204760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).