3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid

C94H60F12N12O18S4 — CID 159210828

About 3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid

3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 159210828) has the molecular formula C94H60F12N12O18S4 and a molecular weight of 2001.82 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 159210828
• Molecular Formula: C94H60F12N12O18S4
• Molecular Weight: 2001.82 g/mol
• Exact Mass: 2000.28
• IUPAC Name: 3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: COc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(C(F)(F)F)ccc32)c1.Cc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(O)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccs1
• InChI: InChI=1S/C26H18F3N3O5.C24H16F3N3O4S.C23H14F3N3O5S.C21H12F3N3O4S2/c1-37-16-6-4-5-14(11-16)13-31-20-10-9-15(26(27,28)29)12-18(20)21(22(31)24(34)35)32-23(33)17-7-2-3-8-19(17)30-25(32)36;1-12-3-2-4-13(7-12)9-29-18-6-5-14(24(25,26)27)8-15(18)19(20(29)22(32)33)30-21(31)16-10-35-11-17(16)28-23(30)34;24-23(25,26)12-4-5-17-14(7-12)18(29-20(31)15-9-35-10-16(15)27-22(29)34)19(21(32)33)28(17)8-11-2-1-3-13(30)6-11;22-21(23,24)10-3-4-15-12(6-10)16(17(19(29)30)26(15)7-11-2-1-5-33-11)27-18(28)13-8-32-9-14(13)25-20(27)31/h2-12H,13H2,1H3,(H,30,36)(H,34,35);2-8,10-11H,9H2,1H3,(H,28,34)(H,32,33);1-7,9-10,30H,8H2,(H,27,34)(H,32,33);1-6,8-9H,7H2,(H,25,31)(H,29,30)
• InChIKey: KQLYJVCCRHISDJ-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 417.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2001.82
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 159210828) is 3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid is COc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(C(F)(F)F)ccc32)c1.Cc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(O)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccs1.

What is the InChIKey of 3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is KQLYJVCCRHISDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O5.C24H16F3N3O4S.C23H14F3N3O5S.C21H12F3N3O4S2/c1-37-16-6-4-5-14(11-16)13-31-20-10-9-15(26(27,28)29)12-18(20)21(22(31)24(34)35)32-23(33)17-7-2-3-8-19(17)30-25(32)36;1-12-3-2-4-13(7-12)9-29-18-6-5-14(24(25,26)27)8-15(18)19(20(29)22(32)33)30-21(31)16-10-35-11-17(16)28-23(30)34;24-23(25,26)12-4-5-17-14(7-12)18(29-20(31)15-9-35-10-16(15)27-22(29)34)19(21(32)33)28(17)8-11-2-1-3-13(30)6-11;22-21(23,24)10-3-4-15-12(6-10)16(17(19(29)30)26(15)7-11-2-1-5-33-11)27-18(28)13-8-32-9-14(13)25-20(27)31/h2-12H,13H2,1H3,(H,30,36)(H,34,35);2-8,10-11H,9H2,1H3,(H,28,34)(H,32,33);1-7,9-10,30H,8H2,(H,27,34)(H,32,33);1-6,8-9H,7H2,(H,25,31)(H,29,30).

What are the key properties of 3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 2001.82 g/mol, XLogP of 17.86, 17 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-hydroxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(thiophen-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 159210828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).