1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid

C85H55BrF11N17O17S4 — CID 160810012

About 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 160810012) has the molecular formula C85H55BrF11N17O17S4 and a molecular weight of 2003.63 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 160810012
• Molecular Formula: C85H55BrF11N17O17S4
• Molecular Weight: 2003.63 g/mol
• Exact Mass: 2001.19
• IUPAC Name: 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: CCn1c(C(=O)NS(C)(=O)=O)c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc21.Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4nc[nH]c4c3=O)c3cc(Br)ccc32)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccn1
• InChI: InChI=1S/C23H12F5N3O4S.C22H13F3N4O4S.C21H15BrN6O4.C19H15F3N4O5S2/c24-12-2-3-15(25)10(5-12)7-30-17-4-1-11(23(26,27)28)6-13(17)18(19(30)21(33)34)31-20(32)14-8-36-9-16(14)29-22(31)35;23-22(24,25)11-4-5-16-13(7-11)17(29-19(30)14-9-34-10-15(14)27-21(29)33)18(20(31)32)28(16)8-12-3-1-2-6-26-12;22-11-4-5-14-13(7-11)16(28-19(29)15-18(25-9-24-15)26-21(28)32)17(20(30)31)27(14)8-10-2-1-3-12(23)6-10;1-3-25-13-5-4-9(19(20,21)22)6-10(13)14(15(25)16(27)24-33(2,30)31)26-17(28)11-7-32-8-12(11)23-18(26)29/h1-6,8-9H,7H2,(H,29,35)(H,33,34);1-7,9-10H,8H2,(H,27,33)(H,31,32);1-7,9H,8,23H2,(H,24,25)(H,26,32)(H,30,31);4-8H,3H2,1-2H3,(H,23,29)(H,24,27)
• InChIKey: SEEQNOIWHBZDSX-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 481.89 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2003.63
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 160810012) is 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid is CCn1c(C(=O)NS(C)(=O)=O)c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc21.Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4nc[nH]c4c3=O)c3cc(Br)ccc32)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccn1.

What is the InChIKey of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is SEEQNOIWHBZDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F5N3O4S.C22H13F3N4O4S.C21H15BrN6O4.C19H15F3N4O5S2/c24-12-2-3-15(25)10(5-12)7-30-17-4-1-11(23(26,27)28)6-13(17)18(19(30)21(33)34)31-20(32)14-8-36-9-16(14)29-22(31)35;23-22(24,25)11-4-5-16-13(7-11)17(29-19(30)14-9-34-10-15(14)27-21(29)33)18(20(31)32)28(16)8-12-3-1-2-6-26-12;22-11-4-5-14-13(7-11)16(28-19(29)15-18(25-9-24-15)26-21(28)32)17(20(30)31)27(14)8-10-2-1-3-12(23)6-10;1-3-25-13-5-4-9(19(20,21)22)6-10(13)14(15(25)16(27)24-33(2,30)31)26-17(28)11-7-32-8-12(11)23-18(26)29/h1-6,8-9H,7H2,(H,29,35)(H,33,34);1-7,9-10H,8H2,(H,27,33)(H,31,32);1-7,9H,8,23H2,(H,24,25)(H,26,32)(H,30,31);4-8H,3H2,1-2H3,(H,23,29)(H,24,27).

What are the key properties of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid?

1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 2003.63 g/mol, XLogP of 13.47, 16 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,6-dioxo-3,7-dihydropurin-1-yl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-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-ethyl-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(pyridin-2-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 160810012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).