(E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide

C19H17N3O4 — CID 134022327

IUPAC(E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC(=O)N1CCc2ccccc21
InChIInChI=1S/C19H17N3O4/c23-18(10-7-14-5-8-16(9-6-14)22(25)26)20-13-19(24)21-12-11-15-3-1-2-4-17(15)21/h1-10H,11-13H2,(H,20,23)/b10-7+
InChIKeyIQAVLIPVJBRKFK-JXMROGBWSA-N
MW351.36 g/mol
LogP2.31
Rot. Bonds5

About (E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 134022327) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID134022327
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC(=O)N1CCc2ccccc21
InChIInChI=1S/C19H17N3O4/c23-18(10-7-14-5-8-16(9-6-14)22(25)26)20-13-19(24)21-12-11-15-3-1-2-4-17(15)21/h1-10H,11-13H2,(H,20,23)/b10-7+
InChIKeyIQAVLIPVJBRKFK-JXMROGBWSA-N
XLogP2.31
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.31
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

N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide
CID 71843340
N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2897905
(E)-N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 53125865
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 110370809
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 876741
N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]propanamide
CID 47413298
(Z)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2166442
(E)-3-(4-nitrophenyl)-N-[2-oxo-2-(2-phenylethylamino)ethyl]prop-2-enamide
CID 51254594
[(4-nitrophenyl)methylideneamino] 3,4-dihydro-2H-quinoline-1-carboxylate
CID 175183794
1-tert-butyl-3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]urea
CID 46383527

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 134022327) is (E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCC(=O)N1CCc2ccccc21.
What is the InChIKey of (E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is IQAVLIPVJBRKFK-JXMROGBWSA-N. The full InChI is InChI=1S/C19H17N3O4/c23-18(10-7-14-5-8-16(9-6-14)22(25)26)20-13-19(24)21-12-11-15-3-1-2-4-17(15)21/h1-10H,11-13H2,(H,20,23)/b10-7+.
What are the key properties of (E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 351.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 134022327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).