methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate

C22H16N2O5 — CID 45380928

IUPACmethyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate
SMILESCOC(=O)Oc1ccc2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C22H16N2O5/c1-28-22(25)29-17-11-12-19-18(13-17)20(14-5-3-2-4-6-14)21(23-19)15-7-9-16(10-8-15)24(26)27/h2-13,23H,1H3
InChIKeyZYAGOHJLUCAFRX-UHFFFAOYSA-N
MW388.38 g/mol
LogP5.56
Rot. Bonds4

About methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate

methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate (PubChem CID 45380928) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate.

Molecular Properties

Compound Namemethyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate
PubChem CID45380928
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Namemethyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate
SMILESCOC(=O)Oc1ccc2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C22H16N2O5/c1-28-22(25)29-17-11-12-19-18(13-17)20(14-5-3-2-4-6-14)21(23-19)15-7-9-16(10-8-15)24(26)27/h2-13,23H,1H3
InChIKeyZYAGOHJLUCAFRX-UHFFFAOYSA-N
XLogP5.56
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.38
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(5-nitro-3-phenyl-1H-indol-2-yl) hydrogen carbonate
CID 68849165
3-methyl-2-(4-nitrophenyl)-1H-indole
CID 132544245
N-[(5-nitro-3-phenyl-1H-indol-2-yl)methyl]propan-2-amine
CID 171983789
3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-6-nitro-4-phenyl-1H-quinolin-2-one
CID 6175110
methyl 3,5-diphenyl-1H-indole-2-carboxylate
CID 135386958
methyl 4-[2-(4-methoxyphenyl)-1H-indol-3-yl]benzoate
CID 71517932
2-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-quinolin-4-one
CID 177450866
[2-(4-cyanophenyl)-1H-indol-3-yl] methyl carbonate
CID 70135708
trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
CID 102205935
ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
(3-methoxyphenyl) (4-nitrophenyl) carbonate
CID 67038917
2,3-bis(4-methoxyphenyl)-1H-indole
CID 21129

Frequently Asked Questions

What is the IUPAC name of methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate?
The IUPAC name of methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate (CID 45380928) is methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate.
What is the SMILES notation for methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate?
The canonical SMILES for methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate is COC(=O)Oc1ccc2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)c2c1.
What is the InChIKey of methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate?
The InChIKey is ZYAGOHJLUCAFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-28-22(25)29-17-11-12-19-18(13-17)20(14-5-3-2-4-6-14)21(23-19)15-7-9-16(10-8-15)24(26)27/h2-13,23H,1H3.
What are the key properties of methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate?
methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate has a molecular weight of 388.38 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [2-(4-nitrophenyl)-3-phenyl-1H-indol-5-yl] carbonate is sourced from PubChem (CID 45380928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).