1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone

C17H17N3O4 — CID 37163175

IUPAC1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)c1C
InChIInChI=1S/C17H17N3O4/c1-9-15(11(3)21)10(2)18-16(9)17(22)19-7-6-12-4-5-13(20(23)24)8-14(12)19/h4-5,8,18H,6-7H2,1-3H3
InChIKeyHJYZPRXUYHMSNL-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.95
Rot. Bonds3

About 1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone

1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone (PubChem CID 37163175) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone
PubChem CID37163175
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)c1C
InChIInChI=1S/C17H17N3O4/c1-9-15(11(3)21)10(2)18-16(9)17(22)19-7-6-12-4-5-13(20(23)24)8-14(12)19/h4-5,8,18H,6-7H2,1-3H3
InChIKeyHJYZPRXUYHMSNL-UHFFFAOYSA-N
XLogP2.95
TPSA96.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.95
H-Bond Donors ≤ 51
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

(2,3-dimethyl-1H-indol-5-yl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 37162521
(3,4-dimethylphenyl)-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 51711520
furan-2-yl-(6-nitro-2,3-dihydroindol-1-yl)methanone
CID 110287360
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
1-[2,4-dimethyl-5-[4-(4-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 38664143
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
1-(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-N-methyl-2,3-dihydroindole-6-sulfonamide
CID 71873940
N,2,3-trimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 37161902
4-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-quinolin-2-one
CID 71900043
(2-methylphenyl)-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110291907
N,N-diethyl-2-methyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)benzenesulfonamide
CID 55483239
3-(6-nitro-2,3-dihydroindole-1-carbonyl)benzonitrile
CID 16603335

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone (CID 37163175) is 1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2CCc3ccc([N+](=O)[O-])cc32)c1C.
What is the InChIKey of 1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
The InChIKey is HJYZPRXUYHMSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-9-15(11(3)21)10(2)18-16(9)17(22)19-7-6-12-4-5-13(20(23)24)8-14(12)19/h4-5,8,18H,6-7H2,1-3H3.
What are the key properties of 1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone?
1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone has a molecular weight of 327.34 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-dimethyl-5-(6-nitro-2,3-dihydroindole-1-carbonyl)-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 37163175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).