1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one

C19H21N3O3 — CID 24669459

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one
SMILESCC1Cc2ccccc2N1C(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O3/c1-14-13-15-5-2-3-6-18(15)21(14)19(23)7-4-12-20-16-8-10-17(11-9-16)22(24)25/h2-3,5-6,8-11,14,20H,4,7,12-13H2,1H3
InChIKeyLGVUOBMAEBYOHT-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.76
Rot. Bonds6

About 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one

1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one (PubChem CID 24669459) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one
PubChem CID24669459
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one
SMILESCC1Cc2ccccc2N1C(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O3/c1-14-13-15-5-2-3-6-18(15)21(14)19(23)7-4-12-20-16-8-10-17(11-9-16)22(24)25/h2-3,5-6,8-11,14,20H,4,7,12-13H2,1H3
InChIKeyLGVUOBMAEBYOHT-UHFFFAOYSA-N
XLogP3.76
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-methyl-N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2944621
1-(2-methyl-2,3-dihydroindol-1-yl)-3-[4-(trifluoromethyl)anilino]propan-1-one
CID 109040861
tert-butyl N-[4-(2-methyl-2,3-dihydroindol-1-yl)-4-oxobutyl]carbamate
CID 51217085
methyl 4-[[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]amino]benzoate
CID 109041537
3-(4-ethoxyanilino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 109039966
1-(2-methyl-2,3-dihydroindol-1-yl)-3-(4-propan-2-yloxyanilino)propan-1-one
CID 109040290
3-(3,4-difluoroanilino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 109042608
1-(2-methylpiperazin-1-yl)-4-(4-nitroanilino)butan-1-one
CID 119472449
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[4-[(4-nitrophenyl)methyl]piperidin-1-yl]ethanone
CID 101346832
3-(cyclopropylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 54924918
(3S,4S)-1-[4-(4-nitroanilino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950694
1-(2-methyl-2,3-dihydroindol-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one
CID 109040701

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one (CID 24669459) is 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one is CC1Cc2ccccc2N1C(=O)CCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one?
The InChIKey is LGVUOBMAEBYOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-14-13-15-5-2-3-6-18(15)21(14)19(23)7-4-12-20-16-8-10-17(11-9-16)22(24)25/h2-3,5-6,8-11,14,20H,4,7,12-13H2,1H3.
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one?
1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one has a molecular weight of 339.40 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydroindol-1-yl)-4-(4-nitroanilino)butan-1-one is sourced from PubChem (CID 24669459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).