N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide

C25H15BrClF3N4O5S — CID 58331590

IUPACN-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2Br)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21
InChIInChI=1S/C25H15BrClF3N4O5S/c1-33-18-8-7-13(27)11-15(18)20(34-23(36)14-4-2-3-5-17(14)31-24(34)37)21(33)22(35)32-40(38,39)19-9-6-12(10-16(19)26)25(28,29)30/h2-11H,1H3,(H,31,37)(H,32,35)
InChIKeyDLIBVQZMKHIXGA-UHFFFAOYSA-N
MW655.84 g/mol
LogP4.72
Rot. Bonds4

About N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide

N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide (PubChem CID 58331590) has the molecular formula C25H15BrClF3N4O5S and a molecular weight of 655.84 g/mol. Its IUPAC name is N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide
PubChem CID58331590
Molecular FormulaC25H15BrClF3N4O5S
Molecular Weight655.84 g/mol
Exact Mass653.96
IUPAC NameN-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2Br)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21
InChIInChI=1S/C25H15BrClF3N4O5S/c1-33-18-8-7-13(27)11-15(18)20(34-23(36)14-4-2-3-5-17(14)31-24(34)37)21(33)22(35)32-40(38,39)19-9-6-12(10-16(19)26)25(28,29)30/h2-11H,1H3,(H,31,37)(H,32,35)
InChIKeyDLIBVQZMKHIXGA-UHFFFAOYSA-N
XLogP4.72
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.84
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carbonyl]sulfamoyl]benzoate
CID 58331569
5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-(4-methoxyphenyl)sulfonyl-1-methylindole-2-carboxamide
CID 58331457
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
3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-1-(thiophen-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxamide
CID 42610796
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
N-[2-[2-[(6-chloro-4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl]acetamide
CID 54695331
1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[2,3-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
CID 90260459
3-amino-4-(5-chloro-2-hydroxyphenyl)-1-methyl-6-(trifluoromethyl)quinolin-2-one
CID 54229322
1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid
CID 58331551

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide?
The IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide (CID 58331590) is N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide?
The canonical SMILES for N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide is Cn1c(C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2Br)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21.
What is the InChIKey of N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide?
The InChIKey is DLIBVQZMKHIXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrClF3N4O5S/c1-33-18-8-7-13(27)11-15(18)20(34-23(36)14-4-2-3-5-17(14)31-24(34)37)21(33)22(35)32-40(38,39)19-9-6-12(10-16(19)26)25(28,29)30/h2-11H,1H3,(H,31,37)(H,32,35).
What are the key properties of N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide?
N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide has a molecular weight of 655.84 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(trifluoromethyl)phenyl]sulfonyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide is sourced from PubChem (CID 58331590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).