[3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate

C25H19ClN2O7 — CID 42608456

IUPAC[3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1cccc(CO[N+](=O)[O-])c1)cn2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN2O7/c1-33-20-9-10-23-22(13-20)18(14-27(23)25(30)17-5-7-19(26)8-6-17)12-24(29)35-21-4-2-3-16(11-21)15-34-28(31)32/h2-11,13-14H,12,15H2,1H3
InChIKeyQEGPNEOAWFSHGE-UHFFFAOYSA-N
MW494.89 g/mol
LogP4.85
Rot. Bonds8

About [3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate

[3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate (PubChem CID 42608456) has the molecular formula C25H19ClN2O7 and a molecular weight of 494.89 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate
PubChem CID42608456
Molecular FormulaC25H19ClN2O7
Molecular Weight494.89 g/mol
Exact Mass494.09
IUPAC Name[3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1cccc(CO[N+](=O)[O-])c1)cn2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClN2O7/c1-33-20-9-10-23-22(13-20)18(14-27(23)25(30)17-5-7-19(26)8-6-17)12-24(29)35-21-4-2-3-16(11-21)15-34-28(31)32/h2-11,13-14H,12,15H2,1H3
InChIKeyQEGPNEOAWFSHGE-UHFFFAOYSA-N
XLogP4.85
TPSA109.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.89
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate?
The IUPAC name of [3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate (CID 42608456) is [3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)Oc1cccc(CO[N+](=O)[O-])c1)cn2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate?
The InChIKey is QEGPNEOAWFSHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O7/c1-33-20-9-10-23-22(13-20)18(14-27(23)25(30)17-5-7-19(26)8-6-17)12-24(29)35-21-4-2-3-16(11-21)15-34-28(31)32/h2-11,13-14H,12,15H2,1H3.
What are the key properties of [3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate?
[3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate has a molecular weight of 494.89 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate is sourced from PubChem (CID 42608456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).