1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone

C19H16N2O5 — CID 11638893

IUPAC1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone
SMILESCC(=O)c1cc2c(c(C(C)=O)c(C)n2-c2ccccc2)c([N+](=O)[O-])c1O
InChIInChI=1S/C19H16N2O5/c1-10-16(12(3)23)17-15(20(10)13-7-5-4-6-8-13)9-14(11(2)22)19(24)18(17)21(25)26/h4-9,24H,1-3H3
InChIKeyIMVGFCHYFOULNC-UHFFFAOYSA-N
MW352.35 g/mol
LogP3.96
Rot. Bonds4

About 1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone

1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone (PubChem CID 11638893) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone.

Molecular Properties

Compound Name1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone
PubChem CID11638893
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone
SMILESCC(=O)c1cc2c(c(C(C)=O)c(C)n2-c2ccccc2)c([N+](=O)[O-])c1O
InChIInChI=1S/C19H16N2O5/c1-10-16(12(3)23)17-15(20(10)13-7-5-4-6-8-13)9-14(11(2)22)19(24)18(17)21(25)26/h4-9,24H,1-3H3
InChIKeyIMVGFCHYFOULNC-UHFFFAOYSA-N
XLogP3.96
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
CID 53435342
2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid
CID 4143217
1-(2-hydroxy-4-methyl-3-nitrophenyl)ethanone
CID 89409027
1-(2-methyl-1-phenyl-5-propan-2-yloxyindol-3-yl)ethanone
CID 46891659
1-[3-acetyl-5-hydroxy-2-methyl-1-(4-methylphenyl)indol-6-yl]-3-(4-nitrophenyl)propane-1,3-dione
CID 10600433
1-(1,2-dimethyl-4-nitro-5-phenylpyrrol-3-yl)ethanone
CID 14616642
1-[3-acetyl-1-(4-chlorophenyl)-5-hydroxy-2-methylindol-6-yl]ethanone
CID 14920247
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
1-(1-hydroxy-4-nitronaphthalen-2-yl)ethanone
CID 121011643
1-(2-hydroxy-5-nitro-3-phenylphenyl)ethanone
CID 11747254
3-acetyl-4-hydroxy-5-methyl-1,6-diphenylpyridin-2-one
CID 54687627
1-(4-amino-2-hydroxy-3-nitrophenyl)ethanone
CID 171023178

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone?
The IUPAC name of 1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone (CID 11638893) is 1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone.
What is the SMILES notation for 1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone?
The canonical SMILES for 1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone is CC(=O)c1cc2c(c(C(C)=O)c(C)n2-c2ccccc2)c([N+](=O)[O-])c1O.
What is the InChIKey of 1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone?
The InChIKey is IMVGFCHYFOULNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-10-16(12(3)23)17-15(20(10)13-7-5-4-6-8-13)9-14(11(2)22)19(24)18(17)21(25)26/h4-9,24H,1-3H3.
What are the key properties of 1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone?
1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone has a molecular weight of 352.35 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-5-hydroxy-2-methyl-4-nitro-1-phenylindol-6-yl)ethanone is sourced from PubChem (CID 11638893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).