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

C93H60ClF14N17O18S3 — CID 159247582

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

3-[5-chloro-1-methyl-2-(piperazine-1-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 159247582) has the molecular formula C93H60ClF14N17O18S3 and a molecular weight of 2101.23 g/mol. Its IUPAC name is 3-[5-chloro-1-methyl-2-(piperazine-1-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-1-methyl-2-(piperazine-1-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 159247582
• Molecular Formula: C93H60ClF14N17O18S3
• Molecular Weight: 2101.23 g/mol
• Exact Mass: 2099.29
• IUPAC Name: 3-[5-chloro-1-methyl-2-(piperazine-1-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F.Cn1c(C(=O)N2CCNCC2)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21.O=C(O)c1c(-n2c(=O)[nH]c3cnccc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc([N+](=O)[O-])ccc1F
• InChI: InChI=1S/C24H15F5N4O5S2.C24H13F5N4O4.C23H12F4N4O6S.C22H20ClN5O3/c1-40(37,38)31-21(34)20-19(33-22(35)15-9-39-10-17(15)30-23(33)36)14-7-12(24(27,28)29)2-5-18(14)32(20)8-11-6-13(25)3-4-16(11)26;25-13-2-3-16(26)11(7-13)10-32-18-4-1-12(24(27,28)29)8-15(18)19(20(32)22(35)36)33-21(34)14-5-6-30-9-17(14)31-23(33)37;24-15-3-2-12(31(36)37)5-10(15)7-29-17-4-1-11(23(25,26)27)6-13(17)18(19(29)21(33)34)30-20(32)14-8-38-9-16(14)28-22(30)35;1-26-17-7-6-13(23)12-15(17)18(19(26)21(30)27-10-8-24-9-11-27)28-20(29)14-4-2-3-5-16(14)25-22(28)31/h2-7,9-10H,8H2,1H3,(H,30,36)(H,31,34);1-9H,10H2,(H,31,37)(H,35,36);1-6,8-9H,7H2,(H,28,35)(H,33,34);2-7,12,24H,8-11H2,1H3,(H,25,31)
• InChIKey: KUWKBBSEVPDKJU-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 465.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2101.23
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	8
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-chloro-1-methyl-2-(piperazine-1-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 3-[5-chloro-1-methyl-2-(piperazine-1-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 159247582) is 3-[5-chloro-1-methyl-2-(piperazine-1-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

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

The canonical SMILES for 3-[5-chloro-1-methyl-2-(piperazine-1-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F.Cn1c(C(=O)N2CCNCC2)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21.O=C(O)c1c(-n2c(=O)[nH]c3cnccc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc([N+](=O)[O-])ccc1F.

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

The InChIKey is KUWKBBSEVPDKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5N4O5S2.C24H13F5N4O4.C23H12F4N4O6S.C22H20ClN5O3/c1-40(37,38)31-21(34)20-19(33-22(35)15-9-39-10-17(15)30-23(33)36)14-7-12(24(27,28)29)2-5-18(14)32(20)8-11-6-13(25)3-4-16(11)26;25-13-2-3-16(26)11(7-13)10-32-18-4-1-12(24(27,28)29)8-15(18)19(20(32)22(35)36)33-21(34)14-5-6-30-9-17(14)31-23(33)37;24-15-3-2-12(31(36)37)5-10(15)7-29-17-4-1-11(23(25,26)27)6-13(17)18(19(29)21(33)34)30-20(32)14-8-38-9-16(14)28-22(30)35;1-26-17-7-6-13(23)12-15(17)18(19(26)21(30)27-10-8-24-9-11-27)28-20(29)14-4-2-3-5-16(14)25-22(28)31/h2-7,9-10H,8H2,1H3,(H,30,36)(H,31,34);1-9H,10H2,(H,31,37)(H,35,36);1-6,8-9H,7H2,(H,28,35)(H,33,34);2-7,12,24H,8-11H2,1H3,(H,25,31).

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

3-[5-chloro-1-methyl-2-(piperazine-1-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 2101.23 g/mol, XLogP of 14.18, 16 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-1-methyl-2-(piperazine-1-carbonyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pyrido[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-5-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 159247582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).