5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

C97H66Cl3F7N12O21S4 — CID 159252148

About 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 159252148) has the molecular formula C97H66Cl3F7N12O21S4 and a molecular weight of 2103.27 g/mol. Its IUPAC name is 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 159252148
• Molecular Formula: C97H66Cl3F7N12O21S4
• Molecular Weight: 2103.27 g/mol
• Exact Mass: 2100.23
• IUPAC Name: 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: COc1cccc(Cn2c(C(=O)CS(C)(=O)=O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Cl)ccc32)c1.COc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1OC.O=C(O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1Cc1cccc(O)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)cc1F
• InChI: InChI=1S/C25H20ClN3O6S2.C25H18F3N3O6S.C24H16ClN3O5.C23H12ClF4N3O4S/c1-35-16-5-3-4-14(8-16)10-28-20-7-6-15(26)9-17(20)22(23(28)21(30)13-37(2,33)34)29-24(31)18-11-36-12-19(18)27-25(29)32;1-36-18-5-3-4-12(21(18)37-2)9-30-17-7-6-13(25(26,27)28)8-14(17)19(20(30)23(33)34)31-22(32)15-10-38-11-16(15)29-24(31)35;25-14-8-9-19-17(11-14)20(28-22(30)16-6-1-2-7-18(16)26-24(28)33)21(23(31)32)27(19)12-13-4-3-5-15(29)10-13;24-12-3-1-10(15(25)6-12)7-30-17-4-2-11(23(26,27)28)5-13(17)18(19(30)21(33)34)31-20(32)14-8-36-9-16(14)29-22(31)35/h3-9,11-12H,10,13H2,1-2H3,(H,27,32);3-8,10-11H,9H2,1-2H3,(H,29,35)(H,33,34);1-11,29H,12H2,(H,26,33)(H,31,32);1-6,8-9H,7H2,(H,29,35)(H,33,34)
• InChIKey: KVKXCUJYENJSDT-UHFFFAOYSA-N
• XLogP: 17.10
• TPSA: 450.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2103.27
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 159252148) is 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is COc1cccc(Cn2c(C(=O)CS(C)(=O)=O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Cl)ccc32)c1.COc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1OC.O=C(O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1Cc1cccc(O)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)cc1F.

What is the InChIKey of 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is KVKXCUJYENJSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O6S2.C25H18F3N3O6S.C24H16ClN3O5.C23H12ClF4N3O4S/c1-35-16-5-3-4-14(8-16)10-28-20-7-6-15(26)9-17(20)22(23(28)21(30)13-37(2,33)34)29-24(31)18-11-36-12-19(18)27-25(29)32;1-36-18-5-3-4-12(21(18)37-2)9-30-17-7-6-13(25(26,27)28)8-14(17)19(20(30)23(33)34)31-22(32)15-10-38-11-16(15)29-24(31)35;25-14-8-9-19-17(11-14)20(28-22(30)16-6-1-2-7-18(16)26-24(28)33)21(23(31)32)27(19)12-13-4-3-5-15(29)10-13;24-12-3-1-10(15(25)6-12)7-30-17-4-2-11(23(26,27)28)5-13(17)18(19(30)21(33)34)31-20(32)14-8-36-9-16(14)29-22(31)35/h3-9,11-12H,10,13H2,1-2H3,(H,27,32);3-8,10-11H,9H2,1-2H3,(H,29,35)(H,33,34);1-11,29H,12H2,(H,26,33)(H,31,32);1-6,8-9H,7H2,(H,29,35)(H,33,34).

What are the key properties of 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 2103.27 g/mol, XLogP of 17.10, 21 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylic acid;1-[(4-chloro-2-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-[5-chloro-1-[(3-methoxyphenyl)methyl]-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-thieno[3,4-d]pyrimidine-2,4-dione;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 159252148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).