methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate

C15H10IN3O5 — CID 169330662

IUPACmethyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate
SMILESCOC(=O)c1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1I
InChIInChI=1S/C15H10IN3O5/c1-24-15(23)6-3-2-4-8(11(6)16)19-9(20)5-7-10(12(19)17)14(22)18-13(7)21/h2-5H,17H2,1H3,(H,18,21,22)
InChIKeyRDXPSAFQIHEOFL-UHFFFAOYSA-N
MW439.17 g/mol
LogP0.69
Rot. Bonds2

About methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate

methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate (PubChem CID 169330662) has the molecular formula C15H10IN3O5 and a molecular weight of 439.17 g/mol. Its IUPAC name is methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate
PubChem CID169330662
Molecular FormulaC15H10IN3O5
Molecular Weight439.17 g/mol
Exact Mass438.97
IUPAC Namemethyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate
SMILESCOC(=O)c1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1I
InChIInChI=1S/C15H10IN3O5/c1-24-15(23)6-3-2-4-8(11(6)16)19-9(20)5-7-10(12(19)17)14(22)18-13(7)21/h2-5H,17H2,1H3,(H,18,21,22)
InChIKeyRDXPSAFQIHEOFL-UHFFFAOYSA-N
XLogP0.69
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.17
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-iodobenzoate
CID 169331321
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
4-amino-5-[2-(2,2,2-trifluoroacetyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331034
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate
CID 169330767
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]acetamide
CID 169328798
methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate
CID 169331225
4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329625
methyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-ethylsulfonyl-2-methoxybenzoate
CID 169331357
5-(2-acetyl-6-fluorophenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331316
4-amino-5-(2-tert-butylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326916
5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328364
4-amino-5-(2-butoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330593

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate?
The IUPAC name of methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate (CID 169330662) is methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate.
What is the SMILES notation for methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate?
The canonical SMILES for methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate is COC(=O)c1cccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1I.
What is the InChIKey of methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate?
The InChIKey is RDXPSAFQIHEOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10IN3O5/c1-24-15(23)6-3-2-4-8(11(6)16)19-9(20)5-7-10(12(19)17)14(22)18-13(7)21/h2-5H,17H2,1H3,(H,18,21,22).
What are the key properties of methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate?
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate has a molecular weight of 439.17 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate is sourced from PubChem (CID 169330662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).