N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide

C21H23N3O4 — CID 55789656

IUPACN-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide
SMILESCCC(=O)N1CCc2cc(C(=O)N(C)C(C)c3cccc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C21H23N3O4/c1-4-20(25)23-11-10-16-12-17(8-9-19(16)23)21(26)22(3)14(2)15-6-5-7-18(13-15)24(27)28/h5-9,12-14H,4,10-11H2,1-3H3
InChIKeyXETXRWRIOCTRMM-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.73
Rot. Bonds5

About N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide

N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide (PubChem CID 55789656) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide
PubChem CID55789656
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide
SMILESCCC(=O)N1CCc2cc(C(=O)N(C)C(C)c3cccc([N+](=O)[O-])c3)ccc21
InChIInChI=1S/C21H23N3O4/c1-4-20(25)23-11-10-16-12-17(8-9-19(16)23)21(26)22(3)14(2)15-6-5-7-18(13-15)24(27)28/h5-9,12-14H,4,10-11H2,1-3H3
InChIKeyXETXRWRIOCTRMM-UHFFFAOYSA-N
XLogP3.73
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-hydroxyethyl)-N-methyl-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 110895331
N-[2-(4-nitroanilino)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 55788549
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 55787446
2-benzyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 46601351
3-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-phenylmethoxybenzamide
CID 55408434
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55408260
N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 26461356
2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 75402610
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 46566201
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
N-methyl-4-(4-methylpyrazol-1-yl)-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55773278
3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide
CID 46566250

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide (CID 55789656) is N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide is CCC(=O)N1CCc2cc(C(=O)N(C)C(C)c3cccc([N+](=O)[O-])c3)ccc21.
What is the InChIKey of N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is XETXRWRIOCTRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-4-20(25)23-11-10-16-12-17(8-9-19(16)23)21(26)22(3)14(2)15-6-5-7-18(13-15)24(27)28/h5-9,12-14H,4,10-11H2,1-3H3.
What are the key properties of N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide?
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 55789656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).