9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid

C20H15FN2O5 — CID 69113262

IUPAC9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid
SMILESCc1c(N)c2c3c(ccc2n1Cc1ccccc1)C(=O)C(=O)C(F)(C(=O)O)O3
InChIInChI=1S/C20H15FN2O5/c1-10-15(22)14-13(23(10)9-11-5-3-2-4-6-11)8-7-12-16(24)18(25)20(21,19(26)27)28-17(12)14/h2-8H,9,22H2,1H3,(H,26,27)
InChIKeyWLUPTGXABSYGNB-UHFFFAOYSA-N
MW382.35 g/mol
LogP2.47
Rot. Bonds3

About 9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid

9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid (PubChem CID 69113262) has the molecular formula C20H15FN2O5 and a molecular weight of 382.35 g/mol. Its IUPAC name is 9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid.

Molecular Properties

Compound Name9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid
PubChem CID69113262
Molecular FormulaC20H15FN2O5
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid
SMILESCc1c(N)c2c3c(ccc2n1Cc1ccccc1)C(=O)C(=O)C(F)(C(=O)O)O3
InChIInChI=1S/C20H15FN2O5/c1-10-15(22)14-13(23(10)9-11-5-3-2-4-6-11)8-7-12-16(24)18(25)20(21,19(26)27)28-17(12)14/h2-8H,9,22H2,1H3,(H,26,27)
InChIKeyWLUPTGXABSYGNB-UHFFFAOYSA-N
XLogP2.47
TPSA111.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(11-amino-9-benzyl-10-methyl-4,5-dioxo-9-azatricyclo[6.3.0.03,6]undeca-1(8),2,6,10-tetraen-2-yl)oxy]butanoate
CID 69117965
3-amino-1-benzyl-5-methyl-4-methylsulfonylindole-2-carboxylic acid
CID 67666589
4-amino-1-benzyl-2-methylindole-3-carbaldehyde
CID 89261415
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
4-(1-benzyl-3-carbamoyl-2,4-dimethylindol-5-yl)oxybutanoic acid
CID 54108878
2-(5-amino-1-benzyl-2-methylindol-3-yl)acetamide
CID 10732494
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
2-(1-benzyl-2,3-dimethylindol-4-yl)oxy-4-methylpentanoic acid
CID 143459761
ethyl 3-benzyl-2-methyl-4-oxoindeno[2,1-b]pyrrole-1-carboxylate
CID 14341438
1-benzyl-5-hydroxy-2-methylindole-3-carboxamide
CID 3843286
methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
CID 10833352
2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide
CID 56807575

Frequently Asked Questions

What is the IUPAC name of 9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid?
The IUPAC name of 9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid (CID 69113262) is 9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid.
What is the SMILES notation for 9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid?
The canonical SMILES for 9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid is Cc1c(N)c2c3c(ccc2n1Cc1ccccc1)C(=O)C(=O)C(F)(C(=O)O)O3.
What is the InChIKey of 9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid?
The InChIKey is WLUPTGXABSYGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O5/c1-10-15(22)14-13(23(10)9-11-5-3-2-4-6-11)8-7-12-16(24)18(25)20(21,19(26)27)28-17(12)14/h2-8H,9,22H2,1H3,(H,26,27).
What are the key properties of 9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid?
9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid has a molecular weight of 382.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-7-benzyl-2-fluoro-8-methyl-3,4-dioxopyrano[2,3-e]indole-2-carboxylic acid is sourced from PubChem (CID 69113262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).