(1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate

C23H16N2O5 — CID 2749014

IUPAC(1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate
SMILESCC(=O)n1c(-c2ccccc2)c(OC(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H16N2O5/c1-15(26)24-20-14-18(25(28)29)12-13-19(20)22(21(24)16-8-4-2-5-9-16)30-23(27)17-10-6-3-7-11-17/h2-14H,1H3
InChIKeyZSQASOMRGZXPHJ-UHFFFAOYSA-N
MW400.39 g/mol
LogP5.10
Rot. Bonds4

About (1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate

(1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate (PubChem CID 2749014) has the molecular formula C23H16N2O5 and a molecular weight of 400.39 g/mol. Its IUPAC name is (1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate.

Molecular Properties

Compound Name(1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate
PubChem CID2749014
Molecular FormulaC23H16N2O5
Molecular Weight400.39 g/mol
Exact Mass400.11
IUPAC Name(1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate
SMILESCC(=O)n1c(-c2ccccc2)c(OC(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C23H16N2O5/c1-15(26)24-20-14-18(25(28)29)12-13-19(20)22(21(24)16-8-4-2-5-9-16)30-23(27)17-10-6-3-7-11-17/h2-14H,1H3
InChIKeyZSQASOMRGZXPHJ-UHFFFAOYSA-N
XLogP5.10
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.10
H-Bond Donors ≤ 50
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

1,3-dinitrobenzene;methyl benzoate
CID 174443884
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
3-acetyl-1-methyl-5-nitrobenzimidazol-2-one
CID 802576
methyl 1-benzoyl-5-nitroindazole-3-carboxylate
CID 71818688
1,2-dimethyl-6-nitroindole-3-carboxylic acid
CID 105493943
2-(3,6-dinitrocarbazol-9-yl)-1-phenylethanone
CID 23932157
(3-chloro-6-nitroindazol-1-yl) acetate
CID 171137820
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
1-(6-chloro-3-hydroxy-2-phenylindol-1-yl)ethanone
CID 68692517
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(2,4-dinitrophenyl)sulfanyl benzoate
CID 154123636
1-[2-(4-nitrophenyl)indol-1-yl]ethanone
CID 134941186

Frequently Asked Questions

What is the IUPAC name of (1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate?
The IUPAC name of (1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate (CID 2749014) is (1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate.
What is the SMILES notation for (1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate?
The canonical SMILES for (1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate is CC(=O)n1c(-c2ccccc2)c(OC(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate?
The InChIKey is ZSQASOMRGZXPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5/c1-15(26)24-20-14-18(25(28)29)12-13-19(20)22(21(24)16-8-4-2-5-9-16)30-23(27)17-10-6-3-7-11-17/h2-14H,1H3.
What are the key properties of (1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate?
(1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate has a molecular weight of 400.39 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyl-6-nitro-2-phenylindol-3-yl) benzoate is sourced from PubChem (CID 2749014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).