1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-[(2-cyanophenyl)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-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

C94H61Br2F6N15O17S3 — CID 159275930

About 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-[(2-cyanophenyl)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-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-[(2-cyanophenyl)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-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 159275930) has the molecular formula C94H61Br2F6N15O17S3 and a molecular weight of 2042.61 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-[(2-cyanophenyl)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-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-[(2-cyanophenyl)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-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 159275930
• Molecular Formula: C94H61Br2F6N15O17S3
• Molecular Weight: 2042.61 g/mol
• Exact Mass: 2039.18
• IUPAC Name: 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-[(2-cyanophenyl)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-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: COc1ccccc1Cn1c(C(=O)O)c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc21.N#Cc1ccccc1Cn1c(C(=O)O)c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc21.Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Br)ccc32)c1.Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Br)ccc32)c1
• InChI: InChI=1S/C24H17BrN4O4.C24H13F3N4O4S.C24H16F3N3O5S.C22H15BrN4O4S/c25-14-8-9-19-17(11-14)20(29-22(30)16-6-1-2-7-18(16)27-24(29)33)21(23(31)32)28(19)12-13-4-3-5-15(26)10-13;25-24(26,27)14-5-6-18-15(7-14)19(31-21(32)16-10-36-11-17(16)29-23(31)35)20(22(33)34)30(18)9-13-4-2-1-3-12(13)8-28;1-35-18-5-3-2-4-12(18)9-29-17-7-6-13(24(25,26)27)8-14(17)19(20(29)22(32)33)30-21(31)15-10-36-11-16(15)28-23(30)34;23-12-4-5-17-14(7-12)18(27-20(28)15-9-32-10-16(15)25-22(27)31)19(21(29)30)26(17)8-11-2-1-3-13(24)6-11/h1-11H,12,26H2,(H,27,33)(H,31,32);1-7,10-11H,9H2,(H,29,35)(H,33,34);2-8,10-11H,9H2,1H3,(H,28,34)(H,32,33);1-7,9-10H,8,24H2,(H,25,31)(H,29,30)
• InChIKey: KYHQXKBQKYCVSI-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 473.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 17
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2042.61
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

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-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-[(2-cyanophenyl)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-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-[(2-cyanophenyl)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-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 159275930) is 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-[(2-cyanophenyl)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-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

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

The canonical SMILES for 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-[(2-cyanophenyl)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-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is COc1ccccc1Cn1c(C(=O)O)c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc21.N#Cc1ccccc1Cn1c(C(=O)O)c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc21.Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Br)ccc32)c1.Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Br)ccc32)c1.

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

The InChIKey is KYHQXKBQKYCVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrN4O4.C24H13F3N4O4S.C24H16F3N3O5S.C22H15BrN4O4S/c25-14-8-9-19-17(11-14)20(29-22(30)16-6-1-2-7-18(16)27-24(29)33)21(23(31)32)28(19)12-13-4-3-5-15(26)10-13;25-24(26,27)14-5-6-18-15(7-14)19(31-21(32)16-10-36-11-17(16)29-23(31)35)20(22(33)34)30(18)9-13-4-2-1-3-12(13)8-28;1-35-18-5-3-2-4-12(18)9-29-17-7-6-13(24(25,26)27)8-14(17)19(20(29)22(32)33)30-21(31)15-10-36-11-16(15)28-23(30)34;23-12-4-5-17-14(7-12)18(27-20(28)15-9-32-10-16(15)25-22(27)31)19(21(29)30)26(17)8-11-2-1-3-13(24)6-11/h1-11H,12,26H2,(H,27,33)(H,31,32);1-7,10-11H,9H2,(H,29,35)(H,33,34);2-8,10-11H,9H2,1H3,(H,28,34)(H,32,33);1-7,9-10H,8,24H2,(H,25,31)(H,29,30).

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

1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-[(2-cyanophenyl)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-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 2042.61 g/mol, XLogP of 16.31, 17 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid;1-[(3-aminophenyl)methyl]-5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-[(2-cyanophenyl)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-[(2-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 159275930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).