2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone

C16H21N3O3 — CID 75402610

IUPAC2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCC(C1CC1)N(C)CC(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H21N3O3/c1-11(12-3-4-12)17(2)10-16(20)18-8-7-13-9-14(19(21)22)5-6-15(13)18/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3
InChIKeyAITKGEDEWDUMQC-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.21
Rot. Bonds5

About 2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone

2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone (PubChem CID 75402610) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
PubChem CID75402610
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
SMILESCC(C1CC1)N(C)CC(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H21N3O3/c1-11(12-3-4-12)17(2)10-16(20)18-8-7-13-9-14(19(21)22)5-6-15(13)18/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3
InChIKeyAITKGEDEWDUMQC-UHFFFAOYSA-N
XLogP2.21
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.21
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

2-[methyl-(4-methylcyclohexyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 51281635
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
3-chloro-1-(5-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 2782274
2-[1-(2-fluorophenyl)ethyl-methylamino]-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
CID 87017956
5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928155
2-[cyclopropyl(2,2-difluoroethyl)amino]-1-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 71986925
(2S)-2-amino-5-(5-nitro-2,3-dihydroindol-1-yl)-5-oxopentanoic acid
CID 155928165
2-[[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]-propan-2-ylamino]acetamide
CID 38562265
3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911081
2-(2,6-dichlorophenyl)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102372
1-[2-[benzyl(1-cyclopropylethyl)amino]acetyl]-2,3-dihydroindole-5-sulfonamide
CID 46402686
2-(2,5-dimethylphenoxy)-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
CID 18102373

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone (CID 75402610) is 2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone is CC(C1CC1)N(C)CC(=O)N1CCc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
The InChIKey is AITKGEDEWDUMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11(12-3-4-12)17(2)10-16(20)18-8-7-13-9-14(19(21)22)5-6-15(13)18/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone?
2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone has a molecular weight of 303.36 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropylethyl(methyl)amino]-1-(5-nitro-2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 75402610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).