N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide

C19H17N3O4 — CID 166403668

IUPACN-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2c3ccc([N+](=O)[O-])cc3CC2C)cc1
InChIInChI=1S/C19H17N3O4/c1-3-18(23)20-15-6-4-13(5-7-15)19(24)21-12(2)10-14-11-16(22(25)26)8-9-17(14)21/h3-9,11-12H,1,10H2,2H3,(H,20,23)
InChIKeyHPVMZISGFRKQBR-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.31
Rot. Bonds4

About N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide

N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide (PubChem CID 166403668) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide
PubChem CID166403668
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC NameN-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2c3ccc([N+](=O)[O-])cc3CC2C)cc1
InChIInChI=1S/C19H17N3O4/c1-3-18(23)20-15-6-4-13(5-7-15)19(24)21-12(2)10-14-11-16(22(25)26)8-9-17(14)21/h3-9,11-12H,1,10H2,2H3,(H,20,23)
InChIKeyHPVMZISGFRKQBR-UHFFFAOYSA-N
XLogP3.31
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

furan-2-yl-(2-methyl-5-nitro-2,3-dihydroindol-1-yl)methanone
CID 56825589
6-methyl-4-[(2R)-2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl]-1H-pyridin-2-one
CID 99584557
(2-methyl-5-nitro-2,3-dihydroindol-1-yl)-pyridin-2-ylmethanone
CID 56825583
(2-methyl-5-nitro-2,3-dihydroindol-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 56825575
2-methyl-N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2944621
ethane;N-(3-nitrophenyl)prop-2-enamide
CID 142347687
2-(2-methoxyethoxy)-1-[(2S)-2-methyl-5-nitro-2,3-dihydroindol-1-yl]ethanone
CID 95571191
2-methyl-5-nitro-2,3-dihydroindol-1-amine
CID 154151667
[4-(methylamino)phenyl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 62173307
[(2S,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(4-nitrophenyl)methanone
CID 6997421
1-[4-(2-methyl-2,3-dihydroindole-1-carbonyl)phenyl]-3-propan-2-ylurea
CID 71889672
6-fluoro-2-methyl-N-(4-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 2897881

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide (CID 166403668) is N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2c3ccc([N+](=O)[O-])cc3CC2C)cc1.
What is the InChIKey of N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide?
The InChIKey is HPVMZISGFRKQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-3-18(23)20-15-6-4-13(5-7-15)19(24)21-12(2)10-14-11-16(22(25)26)8-9-17(14)21/h3-9,11-12H,1,10H2,2H3,(H,20,23).
What are the key properties of N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide?
N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide has a molecular weight of 351.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 166403668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).