N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide

C19H20N4O4 — CID 18292837

IUPACN-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
SMILESCC(=O)N1CCc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)ccc21
InChIInChI=1S/C19H20N4O4/c1-12(24)22-9-8-13-10-14(4-6-17(13)22)20-19(25)16-11-15(23(26)27)5-7-18(16)21(2)3/h4-7,10-11H,8-9H2,1-3H3,(H,20,25)
InChIKeyXWLKOUAVXYVKEW-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.82
Rot. Bonds4

About N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide

N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide (PubChem CID 18292837) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
PubChem CID18292837
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC NameN-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
SMILESCC(=O)N1CCc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)ccc21
InChIInChI=1S/C19H20N4O4/c1-12(24)22-9-8-13-10-14(4-6-17(13)22)20-19(25)16-11-15(23(26)27)5-7-18(16)21(2)3/h4-7,10-11H,8-9H2,1-3H3,(H,20,25)
InChIKeyXWLKOUAVXYVKEW-UHFFFAOYSA-N
XLogP2.82
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-(1-acetyl-2,3-dihydroindol-5-yl)-2-methyl-3-nitrobenzamide
CID 42423999
2-(dimethylamino)-N-(4-methyl-3-nitrophenyl)-5-nitrobenzamide
CID 43012608
2-(dimethylamino)-N-naphthalen-2-yl-5-nitrobenzamide
CID 8762252
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 55341891
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-[(2R)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]acetamide
CID 97094909
N-(1-acetyl-2,3-dihydroindol-5-yl)-2,4-dimethylbenzamide
CID 42424076
2-chloro-4-[[2-(dimethylamino)-5-nitrobenzoyl]amino]benzamide
CID 55611030
2-(dimethylamino)-N-[4-(methylsulfamoyl)phenyl]-5-nitrobenzamide
CID 9188395
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-hydroxy-4-methylbenzamide
CID 35805071
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(dimethylamino)-5-nitrobenzamide
CID 18098111
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-5-nitrobenzamide
CID 16942821
2-[(1-acetyl-2,3-dihydroindol-5-yl)amino]-N-(2-chloro-4-nitrophenyl)propanamide
CID 45281513

Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide?
The IUPAC name of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide (CID 18292837) is N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide.
What is the SMILES notation for N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide?
The canonical SMILES for N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide is CC(=O)N1CCc2cc(NC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)ccc21.
What is the InChIKey of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide?
The InChIKey is XWLKOUAVXYVKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-12(24)22-9-8-13-10-14(4-6-17(13)22)20-19(25)16-11-15(23(26)27)5-7-18(16)21(2)3/h4-7,10-11H,8-9H2,1-3H3,(H,20,25).
What are the key properties of N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide?
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide has a molecular weight of 368.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(dimethylamino)-5-nitrobenzamide is sourced from PubChem (CID 18292837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).