methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate

C17H14N2O4 — CID 155669339

IUPACmethyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(=O)c3cc(N)ccc32)cc1
InChIInChI=1S/C17H14N2O4/c1-23-17(22)11-4-2-10(3-5-11)9-19-14-7-6-12(18)8-13(14)15(20)16(19)21/h2-8H,9,18H2,1H3
InChIKeyNRQAYWNRVMQSNK-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.78
Rot. Bonds3

About methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate

methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate (PubChem CID 155669339) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate
PubChem CID155669339
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Namemethyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)C(=O)c3cc(N)ccc32)cc1
InChIInChI=1S/C17H14N2O4/c1-23-17(22)11-4-2-10(3-5-11)9-19-14-7-6-12(18)8-13(14)15(20)16(19)21/h2-8H,9,18H2,1H3
InChIKeyNRQAYWNRVMQSNK-UHFFFAOYSA-N
XLogP1.78
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-[(5-amino-2,3-dioxoindol-1-yl)methyl]-N-hydroxybenzamide
CID 155669332
methyl 4-[1-(2-amino-2-oxoethyl)-2,3-dioxoindol-5-yl]benzoate
CID 91927527
methyl 4-[(5,7-dibromo-2,3-dioxoindol-1-yl)methyl]benzoate
CID 23631273
1-[(4-hydroxyphenyl)methyl]-2,3-dioxoindole-5-carboxamide
CID 129218234
1-benzyl-2,3-dioxoindole-5-carboxylic acid
CID 11708944
methyl 4-[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]benzoate
CID 102121064
4-[(2,3-dioxo-5-sulfoindol-1-yl)methyl]benzoic acid
CID 129218422
methyl 4-[(1-benzyl-2-oxoindol-3-ylidene)amino]benzoate
CID 23826464
5-chloro-1-[[4-[(5-chloro-2,3-dioxoindol-1-yl)methyl]phenyl]methyl]indole-2,3-dione
CID 139227622
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
methyl (11S)-5-[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 92695017
1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid
CID 129219106

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate (CID 155669339) is methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2C(=O)C(=O)c3cc(N)ccc32)cc1.
What is the InChIKey of methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate?
The InChIKey is NRQAYWNRVMQSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-23-17(22)11-4-2-10(3-5-11)9-19-14-7-6-12(18)8-13(14)15(20)16(19)21/h2-8H,9,18H2,1H3.
What are the key properties of methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate?
methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate has a molecular weight of 310.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-amino-2,3-dioxoindol-1-yl)methyl]benzoate is sourced from PubChem (CID 155669339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).