5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

C₉₉H₆₅Cl₃F₇N₁₅O₂₁S₄ — CID 159418518

About 5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 159418518) has the molecular formula C₉₉H₆₅Cl₃F₇N₁₅O₂₁S₄ and a molecular weight of 2168.31 g/mol. Its IUPAC name is 5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 159418518
• Molecular Formula: C₉₉H₆₅Cl₃F₇N₁₅O₂₁S₄
• Molecular Weight: 2168.31 g/mol
• Exact Mass: 2165.23
• IUPAC Name: 5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: COc1cccc(Cn2c(C(=O)NS(C)(=O)=O)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Cl)ccc32)c1.Cn1c(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1Cl.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc2c1OCCO2
• InChI: InChI=1S/C26H21ClN4O6S.C25H16ClN5O5S.C25H16F3N3O6S.C23H12ClF4N3O4S/c1-37-17-7-5-6-15(12-17)14-30-21-11-10-16(27)13-19(21)22(23(30)24(32)29-38(2,35)36)31-25(33)18-8-3-4-9-20(18)28-26(31)34;1-30-20-11-8-15(26)12-18(20)21(31-24(33)17-4-2-3-5-19(17)28-25(31)34)22(30)23(32)29-37(35,36)16-9-6-14(13-27)7-10-16;26-25(27,28)13-4-5-17-14(8-13)19(31-22(32)15-10-38-11-16(15)29-24(31)35)20(23(33)34)30(17)9-12-2-1-3-18-21(12)37-7-6-36-18;24-15-6-12(25)3-1-10(15)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/h3-13H,14H2,1-2H3,(H,28,34)(H,29,32);2-12H,1H3,(H,28,34)(H,29,32);1-5,8,10-11H,6-7,9H2,(H,29,35)(H,33,34);1-6,8-9H,7H2,(H,29,35)(H,33,34)
• InChIKey: LPLWAXVJHFVARN-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 491.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2168.31
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 159418518) is 5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-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-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is COc1cccc(Cn2c(C(=O)NS(C)(=O)=O)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Cl)ccc32)c1.Cn1c(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1Cl.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc2c1OCCO2.

What is the InChIKey of 5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is LPLWAXVJHFVARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O6S.C25H16ClN5O5S.C25H16F3N3O6S.C23H12ClF4N3O4S/c1-37-17-7-5-6-15(12-17)14-30-21-11-10-16(27)13-19(21)22(23(30)24(32)29-38(2,35)36)31-25(33)18-8-3-4-9-20(18)28-26(31)34;1-30-20-11-8-15(26)12-18(20)21(31-24(33)17-4-2-3-5-19(17)28-25(31)34)22(30)23(32)29-37(35,36)16-9-6-14(13-27)7-10-16;26-25(27,28)13-4-5-17-14(8-13)19(31-22(32)15-10-38-11-16(15)29-24(31)35)20(23(33)34)30(17)9-12-2-1-3-18-21(12)37-7-6-36-18;24-15-6-12(25)3-1-10(15)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/h3-13H,14H2,1-2H3,(H,28,34)(H,29,32);2-12H,1H3,(H,28,34)(H,29,32);1-5,8,10-11H,6-7,9H2,(H,29,35)(H,33,34);1-6,8-9H,7H2,(H,29,35)(H,33,34).

What are the key properties of 5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 2168.31 g/mol, XLogP of 15.33, 18 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(4-cyanophenyl)sulfonyl-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-4-fluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 159418518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159418518 — identifiers, structure, computed properties (public domain)

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