5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

C₈₈H₆₂ClF₉N₁₄O₁₉S₂ — CID 159919761

About 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 159919761) has the molecular formula C₈₈H₆₂ClF₉N₁₄O₁₉S₂ and a molecular weight of 1890.11 g/mol. Its IUPAC name is 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 159919761
• Molecular Formula: C₈₈H₆₂ClF₉N₁₄O₁₉S₂
• Molecular Weight: 1890.11 g/mol
• Exact Mass: 1888.33
• IUPAC Name: 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: COC(=O)c1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1.Cc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)no1.Cn1c(C(=O)O)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(C(F)(F)F)ccc21.O=C(O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1CC1CCCNC1
• InChI: InChI=1S/C25H16F3N3O6S.C23H21ClN4O4.C21H13F3N4O5S.C19H12F3N3O4/c1-37-23(35)13-4-2-3-12(7-13)9-30-18-6-5-14(25(26,27)28)8-15(18)19(20(30)22(33)34)31-21(32)16-10-38-11-17(16)29-24(31)36;24-14-7-8-18-16(10-14)19(20(22(30)31)27(18)12-13-4-3-9-25-11-13)28-21(29)15-5-1-2-6-17(15)26-23(28)32;1-9-4-11(26-33-9)6-27-15-3-2-10(21(22,23)24)5-12(15)16(17(27)19(30)31)28-18(29)13-7-34-8-14(13)25-20(28)32;1-24-13-7-6-9(19(20,21)22)8-11(13)14(15(24)17(27)28)25-16(26)10-4-2-3-5-12(10)23-18(25)29/h2-8,10-11H,9H2,1H3,(H,29,36)(H,33,34);1-2,5-8,10,13,25H,3-4,9,11-12H2,(H,26,32)(H,30,31);2-5,7-8H,6H2,1H3,(H,25,32)(H,30,31);2-8H,1H3,(H,23,29)(H,27,28)
• InChIKey: NYFZWOOLGHSILB-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 452.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1890.11
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 159919761) is 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is COC(=O)c1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1.Cc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)no1.Cn1c(C(=O)O)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(C(F)(F)F)ccc21.O=C(O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1CC1CCCNC1.

What is the InChIKey of 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is NYFZWOOLGHSILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O6S.C23H21ClN4O4.C21H13F3N4O5S.C19H12F3N3O4/c1-37-23(35)13-4-2-3-12(7-13)9-30-18-6-5-14(25(26,27)28)8-15(18)19(20(30)22(33)34)31-21(32)16-10-38-11-17(16)29-24(31)36;24-14-7-8-18-16(10-14)19(20(22(30)31)27(18)12-13-4-3-9-25-11-13)28-21(29)15-5-1-2-6-17(15)26-23(28)32;1-9-4-11(26-33-9)6-27-15-3-2-10(21(22,23)24)5-12(15)16(17(27)19(30)31)28-18(29)13-7-34-8-14(13)25-20(28)32;1-24-13-7-6-9(19(20,21)22)8-11(13)14(15(24)17(27)28)25-16(26)10-4-2-3-5-12(10)23-18(25)29/h2-8,10-11H,9H2,1H3,(H,29,36)(H,33,34);1-2,5-8,10,13,25H,3-4,9,11-12H2,(H,26,32)(H,30,31);2-5,7-8H,6H2,1H3,(H,25,32)(H,30,31);2-8H,1H3,(H,23,29)(H,27,28).

What are the key properties of 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 1890.11 g/mol, XLogP of 13.88, 15 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 159919761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159919761 — identifiers, structure, computed properties (public domain)

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