3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

C₁₀₀H₇₄Br₂ClF₆N₁₇O₂₀S₄ — CID 158785950

About 3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 158785950) has the molecular formula C₁₀₀H₇₄Br₂ClF₆N₁₇O₂₀S₄ and a molecular weight of 2271.31 g/mol. Its IUPAC name is 3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 158785950
• Molecular Formula: C₁₀₀H₇₄Br₂ClF₆N₁₇O₂₀S₄
• Molecular Weight: 2271.31 g/mol
• Exact Mass: 2267.21
• IUPAC Name: 3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-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(Br)ccc32)c1.CS(=O)(=O)CC(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Br)ccc2n1Cc1cccc(N)c1.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(N)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccnc1Cl
• InChI: InChI=1S/C26H21BrN4O6S.C26H21BrN4O5S.C26H20F3N5O5S.C22H12ClF3N4O4S/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;1-37(35,36)14-22(32)24-23(31-25(33)18-7-2-3-8-20(18)29-26(31)34)19-12-16(27)9-10-21(19)30(24)13-15-5-4-6-17(28)11-15;1-40(38,39)32-23(35)22-21(34-24(36)17-7-2-3-8-19(17)31-25(34)37)18-12-15(26(27,28)29)9-10-20(18)33(22)13-14-5-4-6-16(30)11-14;23-18-10(2-1-5-27-18)7-29-15-4-3-11(22(24,25)26)6-12(15)16(17(29)20(32)33)30-19(31)13-8-35-9-14(13)28-21(30)34/h3-13H,14H2,1-2H3,(H,28,34)(H,29,32);2-12H,13-14,28H2,1H3,(H,29,34);2-12H,13,30H2,1H3,(H,31,37)(H,32,35);1-6,8-9H,7H2,(H,28,34)(H,32,33)
• InChIKey: IRRLDGQURXJYNP-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 528.31 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2271.31
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 158785950) is 3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)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 3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-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(Br)ccc32)c1.CS(=O)(=O)CC(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Br)ccc2n1Cc1cccc(N)c1.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc(N)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccnc1Cl.

What is the InChIKey of 3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is IRRLDGQURXJYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN4O6S.C26H21BrN4O5S.C26H20F3N5O5S.C22H12ClF3N4O4S/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;1-37(35,36)14-22(32)24-23(31-25(33)18-7-2-3-8-20(18)29-26(31)34)19-12-16(27)9-10-21(19)30(24)13-15-5-4-6-17(28)11-15;1-40(38,39)32-23(35)22-21(34-24(36)17-7-2-3-8-19(17)31-25(34)37)18-12-15(26(27,28)29)9-10-20(18)33(22)13-14-5-4-6-16(30)11-14;23-18-10(2-1-5-27-18)7-29-15-4-3-11(22(24,25)26)6-12(15)16(17(29)20(32)33)30-19(31)13-8-35-9-14(13)28-21(30)34/h3-13H,14H2,1-2H3,(H,28,34)(H,29,32);2-12H,13-14,28H2,1H3,(H,29,34);2-12H,13,30H2,1H3,(H,31,37)(H,32,35);1-6,8-9H,7H2,(H,28,34)(H,32,33).

What are the key properties of 3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 2271.31 g/mol, XLogP of 13.88, 21 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 158785950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158785950 — identifiers, structure, computed properties (public domain)

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