1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one

C24H38N2O3 — CID 2848232

IUPAC1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C24H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-19-18-21-16-17-22(26(28)29)20-23(21)25/h16-17,20H,2-15,18-19H2,1H3
InChIKeyQGDYQCDFXRMBEZ-UHFFFAOYSA-N
MW402.58 g/mol
LogP6.97
Rot. Bonds15

About 1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one

1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one (PubChem CID 2848232) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one.

Molecular Properties

Compound Name1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
PubChem CID2848232
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)N1CCc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C24H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-19-18-21-16-17-22(26(28)29)20-23(21)25/h16-17,20H,2-15,18-19H2,1H3
InChIKeyQGDYQCDFXRMBEZ-UHFFFAOYSA-N
XLogP6.97
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 9-(6-nitro-2,3-dihydroindol-1-yl)-9-oxononanoate
CID 171647830
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
2-(methylamino)-1-(6-nitro-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119699453
4-(2-fluorophenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 110427340
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
3-(3,5-dimethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161133
1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782
1-(2,3-dihydroindol-1-yl)nonan-1-one
CID 3742272
1-(6-nitro-2,3-dihydroindol-1-yl)-2-pyrrolidin-1-ylethanone
CID 32728455
1-(6-nitro-2,3-dihydroindol-1-yl)-4-pyridin-3-ylbutan-1-one
CID 110427346
3-(2-ethoxyphenyl)-1-(6-nitro-2,3-dihydroindol-1-yl)propan-1-one
CID 37161738
3-[methyl-[2-(6-nitro-2,3-dihydroindol-1-yl)-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119911081

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one?
The IUPAC name of 1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one (CID 2848232) is 1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one.
What is the SMILES notation for 1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one?
The canonical SMILES for 1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one is CCCCCCCCCCCCCCCC(=O)N1CCc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one?
The InChIKey is QGDYQCDFXRMBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(27)25-19-18-21-16-17-22(26(28)29)20-23(21)25/h16-17,20H,2-15,18-19H2,1H3.
What are the key properties of 1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one?
1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one has a molecular weight of 402.58 g/mol, XLogP of 6.97, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-2,3-dihydroindol-1-yl)hexadecan-1-one is sourced from PubChem (CID 2848232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).