[7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate

C25H21N3O6 — CID 151633631

IUPAC[7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate
SMILESCOc1cc(C(=O)c2c(C)c(OC(=O)Cc3ccccc3)c3cc(N)ccn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H21N3O6/c1-15-23(24(30)17-8-9-19(28(31)32)21(13-17)33-2)27-11-10-18(26)14-20(27)25(15)34-22(29)12-16-6-4-3-5-7-16/h3-11,13-14H,12,26H2,1-2H3
InChIKeyQRARYCFRLMZALF-UHFFFAOYSA-N
MW459.46 g/mol
LogP4.13
Rot. Bonds7

About [7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate

[7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate (PubChem CID 151633631) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is [7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate.

Molecular Properties

Compound Name[7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate
PubChem CID151633631
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name[7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate
SMILESCOc1cc(C(=O)c2c(C)c(OC(=O)Cc3ccccc3)c3cc(N)ccn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H21N3O6/c1-15-23(24(30)17-8-9-19(28(31)32)21(13-17)33-2)27-11-10-18(26)14-20(27)25(15)34-22(29)12-16-6-4-3-5-7-16/h3-11,13-14H,12,26H2,1-2H3
InChIKeyQRARYCFRLMZALF-UHFFFAOYSA-N
XLogP4.13
TPSA126.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
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'}

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Related Compounds

[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]carbamic acid
CID 141077322
N-[3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl]acetamide
CID 68710035
3-(3-methoxy-4-nitrobenzoyl)-2-methyl-6-phenylmethoxyindolizine-1-carboxylic acid
CID 68849170
2-(3-methoxy-4-nitrophenyl)-1-phenylethanone
CID 63676279
ethyl 3-(3-methoxy-4-nitrobenzoyl)imidazo[1,5-a]pyridine-7-carboxylate
CID 11852091
3-(3-methoxy-4-nitrobenzoyl)-1-(4-methoxyphenyl)-2-methylindolizine-6-carboxamide
CID 68849141
(1-aminoimidazo[1,5-a]pyridin-3-yl)-(3-ethoxy-4-nitrophenyl)methanone
CID 69418644
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059
benzyl-[(3-methoxy-4-nitrophenyl)methyl]carbamic acid
CID 22046354
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869

Frequently Asked Questions

What is the IUPAC name of [7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate?
The IUPAC name of [7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate (CID 151633631) is [7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate.
What is the SMILES notation for [7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate?
The canonical SMILES for [7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate is COc1cc(C(=O)c2c(C)c(OC(=O)Cc3ccccc3)c3cc(N)ccn23)ccc1[N+](=O)[O-].
What is the InChIKey of [7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate?
The InChIKey is QRARYCFRLMZALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-15-23(24(30)17-8-9-19(28(31)32)21(13-17)33-2)27-11-10-18(26)14-20(27)25(15)34-22(29)12-16-6-4-3-5-7-16/h3-11,13-14H,12,26H2,1-2H3.
What are the key properties of [7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate?
[7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate has a molecular weight of 459.46 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-3-(3-methoxy-4-nitrobenzoyl)-2-methylindolizin-1-yl] 2-phenylacetate is sourced from PubChem (CID 151633631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).