1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

C97H63Cl2F13N14O19S4 — CID 159145839

About 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 159145839) has the molecular formula C97H63Cl2F13N14O19S4 and a molecular weight of 2174.80 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
• PubChem CID: 159145839
• Molecular Formula: C97H63Cl2F13N14O19S4
• Molecular Weight: 2174.80 g/mol
• Exact Mass: 2172.24
• IUPAC Name: 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
• SMILES: COc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)cc(OC)c1.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1Cc1cccc(N)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1c(F)cccc1Cl.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H20ClN5O5S.C25H18F3N3O6S.C24H13F6N3O4S.C23H12ClF4N3O4S/c1-37(35,36)29-23(32)22-21(31-24(33)17-7-2-3-8-19(17)28-25(31)34)18-12-15(26)9-10-20(18)30(22)13-14-5-4-6-16(27)11-14;1-36-14-5-12(6-15(8-14)37-2)9-30-19-4-3-13(25(26,27)28)7-16(19)20(21(30)23(33)34)31-22(32)17-10-38-11-18(17)29-24(31)35;25-23(26,27)12-5-6-17-13(7-12)18(33-20(34)14-9-38-10-16(14)31-22(33)37)19(21(35)36)32(17)8-11-3-1-2-4-15(11)24(28,29)30;24-14-2-1-3-15(25)12(14)7-30-17-5-4-10(23(26,27)28)6-11(17)18(19(30)21(33)34)31-20(32)13-8-36-9-16(13)29-22(31)35/h2-12H,13,27H2,1H3,(H,28,34)(H,29,32);3-8,10-11H,9H2,1-2H3,(H,29,35)(H,33,34);1-7,9-10H,8H2,(H,31,37)(H,35,36);1-6,8-9H,7H2,(H,29,35)(H,33,34)
• InChIKey: KIQXESNLXOHDJZ-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 458.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2174.80
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	9
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-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?

The IUPAC name of 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 159145839) is 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

What is the SMILES notation for 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?

The canonical SMILES for 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is COc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)cc(OC)c1.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1Cc1cccc(N)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1c(F)cccc1Cl.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1C(F)(F)F.

What is the InChIKey of 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?

The InChIKey is KIQXESNLXOHDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O5S.C25H18F3N3O6S.C24H13F6N3O4S.C23H12ClF4N3O4S/c1-37(35,36)29-23(32)22-21(31-24(33)17-7-2-3-8-19(17)28-25(31)34)18-12-15(26)9-10-20(18)30(22)13-14-5-4-6-16(27)11-14;1-36-14-5-12(6-15(8-14)37-2)9-30-19-4-3-13(25(26,27)28)7-16(19)20(21(30)23(33)34)31-22(32)17-10-38-11-18(17)29-24(31)35;25-23(26,27)12-5-6-17-13(7-12)18(33-20(34)14-9-38-10-16(14)31-22(33)37)19(21(35)36)32(17)8-11-3-1-2-4-15(11)24(28,29)30;24-14-2-1-3-15(25)12(14)7-30-17-5-4-10(23(26,27)28)6-11(17)18(19(30)21(33)34)31-20(32)13-8-36-9-16(13)29-22(31)35/h2-12H,13,27H2,1H3,(H,28,34)(H,29,32);3-8,10-11H,9H2,1-2H3,(H,29,35)(H,33,34);1-7,9-10H,8H2,(H,31,37)(H,35,36);1-6,8-9H,7H2,(H,29,35)(H,33,34).

What are the key properties of 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?

1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 2174.80 g/mol, XLogP of 17.82, 19 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-6-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(3,5-dimethoxyphenyl)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)-5-(trifluoromethyl)-1-[[2-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 159145839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).