methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate

C26H19ClN4O7S — CID 58331569

IUPACmethyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1C
InChIInChI=1S/C26H19ClN4O7S/c1-30-19-12-11-14(27)13-17(19)21(31-24(33)15-7-3-5-9-18(15)28-26(31)35)22(30)23(32)29-39(36,37)20-10-6-4-8-16(20)25(34)38-2/h3-13H,1-2H3,(H,28,35)(H,29,32)
InChIKeyZCXWSWJKHZUESS-UHFFFAOYSA-N
MW566.98 g/mol
LogP2.73
Rot. Bonds5

About methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate

methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate (PubChem CID 58331569) has the molecular formula C26H19ClN4O7S and a molecular weight of 566.98 g/mol. Its IUPAC name is methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate
PubChem CID58331569
Molecular FormulaC26H19ClN4O7S
Molecular Weight566.98 g/mol
Exact Mass566.07
IUPAC Namemethyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1C
InChIInChI=1S/C26H19ClN4O7S/c1-30-19-12-11-14(27)13-17(19)21(31-24(33)15-7-3-5-9-18(15)28-26(31)35)22(30)23(32)29-39(36,37)20-10-6-4-8-16(20)25(34)38-2/h3-13H,1-2H3,(H,28,35)(H,29,32)
InChIKeyZCXWSWJKHZUESS-UHFFFAOYSA-N
XLogP2.73
TPSA149.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.98
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate with MolForge

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Related Compounds

5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-(4-methoxyphenyl)sulfonyl-1-methylindole-2-carboxamide
CID 58331457
N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide
CID 58331590
5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(pyrrolidin-3-ylmethyl)indole-2-carboxamide
CID 90260421
3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(fluoromethyl)-1-methylindole-2-carboxylic acid
CID 163668638
methyl 2-[(4-oxo-1H-quinolin-2-yl)sulfamoyl]benzoate
CID 44623908
1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-N,N-dimethylindole-2-carboxamide;1-[(3-aminophenyl)methyl]-5-chloro-N-cyclopropyl-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide;5-chloro-N-(2-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,6-dioxo-1,3-diazinan-1-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 159243261
5-chloro-3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-methylindole-2-carboxylic acid
CID 58331500
1-[(3-aminophenyl)methyl]-5-chloro-N-(cyclopropylmethyl)-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxamide
CID 58331402
dimethyl 2-(3,6-dichlorocarbazol-9-yl)benzene-1,3-dicarboxylate
CID 175211913
methyl 2-[(3-chloro-4-methyl-5-oxo-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate
CID 19739623
methyl 2-[(2,4-dichlorophenyl)sulfamoyl]benzoate
CID 54141617
3-[(2-methoxycarbonylphenyl)sulfonylamino]-1H-indole-2-carboxylate
CID 7006411

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate (CID 58331569) is methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1C.
What is the InChIKey of methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate?
The InChIKey is ZCXWSWJKHZUESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O7S/c1-30-19-12-11-14(27)13-17(19)21(31-24(33)15-7-3-5-9-18(15)28-26(31)35)22(30)23(32)29-39(36,37)20-10-6-4-8-16(20)25(34)38-2/h3-13H,1-2H3,(H,28,35)(H,29,32).
What are the key properties of methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate?
methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate has a molecular weight of 566.98 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate is sourced from PubChem (CID 58331569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).