1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid

C16H13NO6S — CID 129219106

IUPAC1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid
SMILESCOc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)O)ccc32)cc1
InChIInChI=1S/C16H13NO6S/c1-23-11-4-2-10(3-5-11)9-17-14-7-6-12(24(20,21)22)8-13(14)15(18)16(17)19/h2-8H,9H2,1H3,(H,20,21,22)
InChIKeyWWKQXNBBKWZCPB-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.67
Rot. Bonds4

About 1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid

1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid (PubChem CID 129219106) has the molecular formula C16H13NO6S and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid
PubChem CID129219106
Molecular FormulaC16H13NO6S
Molecular Weight347.35 g/mol
Exact Mass347.05
IUPAC Name1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid
SMILESCOc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)O)ccc32)cc1
InChIInChI=1S/C16H13NO6S/c1-23-11-4-2-10(3-5-11)9-17-14-7-6-12(24(20,21)22)8-13(14)15(18)16(17)19/h2-8H,9H2,1H3,(H,20,21,22)
InChIKeyWWKQXNBBKWZCPB-UHFFFAOYSA-N
XLogP1.67
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 5288850
Isatin Sulfonamide 34
CID 9847835
(S)-1-(4-methoxybenzyl)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 9914167
(S)-1-(4-(2-fluoroethoxy)benzyl)-5-(2-(phenoxymethyl)pyrrolidin-1-ylsulfonyl)indoline-2,3-dione
CID 11533935
(S)-1-(4-(2-(4-methylphenylsulfonyloxy)ethoxy)benzyl)-5-[1-(2-methoxymethylpyrrolidinyl)sulfonyl]isatin
CID 11541867
Isatin Sulfonamide 32
CID 9802549
Isatin Sulfonamide 35
CID 9805997
(S)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 9821545
Isatin Sulfonamide 33
CID 9913141
(S)-1-benzyl-5-(2-phenoxymethyl-azetidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11496333
(S)-1-methyl-5-(2-phenoxymethyl-azetidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11509289
(S)-1-(4-fluorobenzyl)-5-(2-phenoxymethyl-pyrrolidine-1-sulfonyl)-1H-indole-2,3-dione
CID 11576852

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid (CID 129219106) is 1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid is COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)O)ccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid?
The InChIKey is WWKQXNBBKWZCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6S/c1-23-11-4-2-10(3-5-11)9-17-14-7-6-12(24(20,21)22)8-13(14)15(18)16(17)19/h2-8H,9H2,1H3,(H,20,21,22).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid?
1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid has a molecular weight of 347.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2,3-dioxoindole-5-sulfonic acid is sourced from PubChem (CID 129219106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).