6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid

C84H59BrClF6N15O18S2 — CID 162229165

About 6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid

6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 162229165) has the molecular formula C84H59BrClF6N15O18S2 and a molecular weight of 1859.96 g/mol. Its IUPAC name is 6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 162229165
• Molecular Formula: C84H59BrClF6N15O18S2
• Molecular Weight: 1859.96 g/mol
• Exact Mass: 1857.24
• IUPAC Name: 6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: COc1ccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)cc1.Cn1c(C(=O)O)c(-n2c(=O)[nH]c3ccccc3c2=O)c2ccc(Br)cc21.O=C(O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1CC1CCNCC1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ncon1
• InChI: InChI=1S/C24H16F3N3O5S.C23H21ClN4O4.C19H10F3N5O5S.C18H12BrN3O4/c1-35-14-5-2-12(3-6-14)9-29-18-7-4-13(24(25,26)27)8-15(18)19(20(29)22(32)33)30-21(31)16-10-36-11-17(16)28-23(30)34;24-14-5-6-18-16(11-14)19(20(22(30)31)27(18)12-13-7-9-25-10-8-13)28-21(29)15-3-1-2-4-17(15)26-23(28)32;20-19(21,22)8-1-2-12-9(3-8)14(15(17(29)30)26(12)4-13-23-7-32-25-13)27-16(28)10-5-33-6-11(10)24-18(27)31;1-21-13-8-9(19)6-7-11(13)14(15(21)17(24)25)22-16(23)10-4-2-3-5-12(10)20-18(22)26/h2-8,10-11H,9H2,1H3,(H,28,34)(H,32,33);1-6,11,13,25H,7-10,12H2,(H,26,32)(H,30,31);1-3,5-7H,4H2,(H,24,31)(H,29,30);2-8H,1H3,(H,20,26)(H,24,25)
• InChIKey: ZVEJGNGDURPPAB-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 448.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1859.96
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 162229165) is 6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid is COc1ccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)cc1.Cn1c(C(=O)O)c(-n2c(=O)[nH]c3ccccc3c2=O)c2ccc(Br)cc21.O=C(O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1CC1CCNCC1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ncon1.

What is the InChIKey of 6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is ZVEJGNGDURPPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O5S.C23H21ClN4O4.C19H10F3N5O5S.C18H12BrN3O4/c1-35-14-5-2-12(3-6-14)9-29-18-7-4-13(24(25,26)27)8-15(18)19(20(29)22(32)33)30-21(31)16-10-36-11-17(16)28-23(30)34;24-14-5-6-18-16(11-14)19(20(22(30)31)27(18)12-13-7-9-25-10-8-13)28-21(29)15-3-1-2-4-17(15)26-23(28)32;20-19(21,22)8-1-2-12-9(3-8)14(15(17(29)30)26(12)4-13-23-7-32-25-13)27-16(28)10-5-33-6-11(10)24-18(27)31;1-21-13-8-9(19)6-7-11(13)14(15(21)17(24)25)22-16(23)10-4-2-3-5-12(10)20-18(22)26/h2-8,10-11H,9H2,1H3,(H,28,34)(H,32,33);1-6,11,13,25H,7-10,12H2,(H,26,32)(H,30,31);1-3,5-7H,4H2,(H,24,31)(H,29,30);2-8H,1H3,(H,20,26)(H,24,25).

What are the key properties of 6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 1859.96 g/mol, XLogP of 12.93, 15 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 162229165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).