1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid

C91H58F12N16O17S2 — CID 159344224

About 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 159344224) has the molecular formula C91H58F12N16O17S2 and a molecular weight of 1939.67 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 159344224
• Molecular Formula: C91H58F12N16O17S2
• Molecular Weight: 1939.67 g/mol
• Exact Mass: 1938.34
• IUPAC Name: 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(C(F)(F)F)ccc32)c1.Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4nc[nH]c4c3=O)c3cc(C(F)(F)F)ccc32)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccco1
• InChI: InChI=1S/C25H17F3N4O4.C23H14F3N3O4S.C22H15F3N6O4.C21H12F3N3O5S/c26-25(27,28)14-8-9-19-17(11-14)20(32-22(33)16-6-1-2-7-18(16)30-24(32)36)21(23(34)35)31(19)12-13-4-3-5-15(29)10-13;24-23(25,26)13-6-7-17-14(8-13)18(29-20(30)15-10-34-11-16(15)27-22(29)33)19(21(31)32)28(17)9-12-4-2-1-3-5-12;23-22(24,25)11-4-5-14-13(7-11)16(31-19(32)15-18(28-9-27-15)29-21(31)35)17(20(33)34)30(14)8-10-2-1-3-12(26)6-10;22-21(23,24)10-3-4-15-12(6-10)16(17(19(29)30)26(15)7-11-2-1-5-32-11)27-18(28)13-8-33-9-14(13)25-20(27)31/h1-11H,12,29H2,(H,30,36)(H,34,35);1-8,10-11H,9H2,(H,27,33)(H,31,32);1-7,9H,8,26H2,(H,27,28)(H,29,35)(H,33,34);1-6,8-9H,7H2,(H,25,31)(H,29,30)
• InChIKey: LGNACBZGJDEKOI-UHFFFAOYSA-N
• XLogP: 15.20
• TPSA: 482.22 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1939.67
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 159344224) is 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid is Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(C(F)(F)F)ccc32)c1.Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4nc[nH]c4c3=O)c3cc(C(F)(F)F)ccc32)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccco1.

What is the InChIKey of 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is LGNACBZGJDEKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O4.C23H14F3N3O4S.C22H15F3N6O4.C21H12F3N3O5S/c26-25(27,28)14-8-9-19-17(11-14)20(32-22(33)16-6-1-2-7-18(16)30-24(32)36)21(23(34)35)31(19)12-13-4-3-5-15(29)10-13;24-23(25,26)13-6-7-17-14(8-13)18(29-20(30)15-10-34-11-16(15)27-22(29)33)19(21(31)32)28(17)9-12-4-2-1-3-5-12;23-22(24,25)11-4-5-14-13(7-11)16(31-19(32)15-18(28-9-27-15)29-21(31)35)17(20(33)34)30(14)8-10-2-1-3-12(26)6-10;22-21(23,24)10-3-4-15-12(6-10)16(17(19(29)30)26(15)7-11-2-1-5-32-11)27-18(28)13-8-33-9-14(13)25-20(27)31/h1-11H,12,29H2,(H,30,36)(H,34,35);1-8,10-11H,9H2,(H,27,33)(H,31,32);1-7,9H,8,26H2,(H,27,28)(H,29,35)(H,33,34);1-6,8-9H,7H2,(H,25,31)(H,29,30).

What are the key properties of 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 1939.67 g/mol, XLogP of 15.20, 16 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-aminophenyl)methyl]-3-(2,6-dioxo-3,7-dihydropurin-1-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-benzyl-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(furan-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 159344224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).