(4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate

C27H20N4O6 — CID 59394514

IUPAC(4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)n1ccc2cc(Oc3cc(COCc4ccccc4)ncn3)ccc21
InChIInChI=1S/C27H20N4O6/c32-27(37-23-8-6-22(7-9-23)31(33)34)30-13-12-20-14-24(10-11-25(20)30)36-26-15-21(28-18-29-26)17-35-16-19-4-2-1-3-5-19/h1-15,18H,16-17H2
InChIKeyPJNDBDSVOGHBEN-UHFFFAOYSA-N
MW496.48 g/mol
LogP5.90
Rot. Bonds8

About (4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate

(4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate (PubChem CID 59394514) has the molecular formula C27H20N4O6 and a molecular weight of 496.48 g/mol. Its IUPAC name is (4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate
PubChem CID59394514
Molecular FormulaC27H20N4O6
Molecular Weight496.48 g/mol
Exact Mass496.14
IUPAC Name(4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)n1ccc2cc(Oc3cc(COCc4ccccc4)ncn3)ccc21
InChIInChI=1S/C27H20N4O6/c32-27(37-23-8-6-22(7-9-23)31(33)34)30-13-12-20-14-24(10-11-25(20)30)36-26-15-21(28-18-29-26)17-35-16-19-4-2-1-3-5-19/h1-15,18H,16-17H2
InChIKeyPJNDBDSVOGHBEN-UHFFFAOYSA-N
XLogP5.90
TPSA118.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.48
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxynaphthalene-1-carboxylic acid
CID 68746787
[5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindol-1-yl] N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamate
CID 129018228
(4-nitrophenyl) benzimidazole-1-carboxylate
CID 139898863
N-(1-tert-butylpyrazol-3-yl)-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 59394167
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
1-nitro-4-(3-phenylmethoxypropoxy)benzene
CID 15012606
butyl 5-nitroindole-1-carboxylate
CID 174572315
[6-[1-(methylcarbamoyl)indol-5-yl]oxypyrimidin-4-yl]-phenylcarbamic acid
CID 69316750
5-(6-aminopyrimidin-4-yl)oxy-N-methylindole-1-carboxamide
CID 21054849
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-(5-methyl-1-propan-2-ylpyrazol-3-yl)indole-1-carboxamide
CID 59394126
(4-nitrophenyl) 2-ethylimidazole-1-carboxylate
CID 139898833
5-[6-(methylaminomethyl)pyrimidin-4-yl]oxy-N-[1-methyl-5-[1-(trifluoromethyl)cyclopropyl]pyrazol-3-yl]indole-1-carboxamide
CID 59394079

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate (CID 59394514) is (4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)n1ccc2cc(Oc3cc(COCc4ccccc4)ncn3)ccc21.
What is the InChIKey of (4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate?
The InChIKey is PJNDBDSVOGHBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O6/c32-27(37-23-8-6-22(7-9-23)31(33)34)30-13-12-20-14-24(10-11-25(20)30)36-26-15-21(28-18-29-26)17-35-16-19-4-2-1-3-5-19/h1-15,18H,16-17H2.
What are the key properties of (4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate?
(4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate has a molecular weight of 496.48 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 5-[6-(phenylmethoxymethyl)pyrimidin-4-yl]oxyindole-1-carboxylate is sourced from PubChem (CID 59394514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).