3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

C94H68BrCl2F8N15O20S3 — CID 158968282

About 3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 158968282) has the molecular formula C94H68BrCl2F8N15O20S3 and a molecular weight of 2126.66 g/mol. Its IUPAC name is 3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 158968282
• Molecular Formula: C94H68BrCl2F8N15O20S3
• Molecular Weight: 2126.66 g/mol
• Exact Mass: 2123.24
• IUPAC Name: 3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: CS(=O)(=O)CC(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Br)ccc2n1Cc1cccc([N+](=O)[O-])c1.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1Cl.Cc1cc(=O)n(-c2c(C(=O)O)n(Cc3cc(F)ccc3F)c3ccc(C(F)(F)F)cc23)c(=O)[nH]1.Cn1c(C(=O)N2CCOCC2)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21
• InChI: InChI=1S/C26H19BrN4O7S.C24H16ClF3N4O5S2.C22H19ClN4O4.C22H14F5N3O4/c1-39(37,38)14-22(32)24-23(30-25(33)18-7-2-3-8-20(18)28-26(30)34)19-12-16(27)9-10-21(19)29(24)13-15-5-4-6-17(11-15)31(35)36;1-39(36,37)30-21(33)20-19(32-22(34)15-10-38-11-17(15)29-23(32)35)14-8-13(24(26,27)28)6-7-18(14)31(20)9-12-4-2-3-5-16(12)25;1-25-17-7-6-13(23)12-15(17)18(19(25)21(29)26-8-10-31-11-9-26)27-20(28)14-4-2-3-5-16(14)24-22(27)30;1-10-6-17(31)30(21(34)28-10)18-14-8-12(22(25,26)27)2-5-16(14)29(19(18)20(32)33)9-11-7-13(23)3-4-15(11)24/h2-12H,13-14H2,1H3,(H,28,34);2-8,10-11H,9H2,1H3,(H,29,35)(H,30,33);2-7,12H,8-11H2,1H3,(H,24,30);2-8H,9H2,1H3,(H,28,34)(H,32,33)
• InChIKey: JNMGBNWMHMISKI-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 463.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2126.66
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 158968282) is 3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is CS(=O)(=O)CC(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Br)ccc2n1Cc1cccc([N+](=O)[O-])c1.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1Cl.Cc1cc(=O)n(-c2c(C(=O)O)n(Cc3cc(F)ccc3F)c3ccc(C(F)(F)F)cc23)c(=O)[nH]1.Cn1c(C(=O)N2CCOCC2)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21.

What is the InChIKey of 3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is JNMGBNWMHMISKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN4O7S.C24H16ClF3N4O5S2.C22H19ClN4O4.C22H14F5N3O4/c1-39(37,38)14-22(32)24-23(30-25(33)18-7-2-3-8-20(18)28-26(30)34)19-12-16(27)9-10-21(19)29(24)13-15-5-4-6-17(11-15)31(35)36;1-39(36,37)30-21(33)20-19(32-22(34)15-10-38-11-17(15)29-23(32)35)14-8-13(24(26,27)28)6-7-18(14)31(20)9-12-4-2-3-5-16(12)25;1-25-17-7-6-13(23)12-15(17)18(19(25)21(29)26-8-10-31-11-9-26)27-20(28)14-4-2-3-5-16(14)24-22(27)30;1-10-6-17(31)30(21(34)28-10)18-14-8-12(22(25,26)27)2-5-16(14)29(19(18)20(32)33)9-11-7-13(23)3-4-15(11)24/h2-12H,13-14H2,1H3,(H,28,34);2-8,10-11H,9H2,1H3,(H,29,35)(H,30,33);2-7,12H,8-11H2,1H3,(H,24,30);2-8H,9H2,1H3,(H,28,34)(H,32,33).

What are the key properties of 3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 2126.66 g/mol, XLogP of 13.81, 18 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-bromo-2-(2-methylsulfonylacetyl)-1-[(3-nitrophenyl)methyl]indol-3-yl]-1H-quinazoline-2,4-dione;3-[5-chloro-1-methyl-2-(morpholine-4-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 158968282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).