1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid

C108H78Cl2F4N20O19 — CID 157090366

About 1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid

1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid (PubChem CID 157090366) has the molecular formula C108H78Cl2F4N20O19 and a molecular weight of 2106.83 g/mol. Its IUPAC name is 1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid
• PubChem CID: 157090366
• Molecular Formula: C108H78Cl2F4N20O19
• Molecular Weight: 2106.83 g/mol
• Exact Mass: 2104.51
• IUPAC Name: 1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid
• SMILES: CCc1ccc2c(c1)c(-n1c(=O)[nH]c3ccccc3c1=O)c(C(=O)O)n2Cc1cc2c(=O)[nH]c(=O)[nH]c2cc1Cl.CCc1ccc2c(c1)c(-n1c(=O)[nH]c3ccccc3c1=O)c(C(=O)O)n2Cc1cc2c(cc1F)NNC2O.Cc1cc2c(-n3c(=O)[nH]c4ccccc4c3=O)c(C(=O)O)n(CC3=CC4NN=CC4C=C3F)c2cc1F.Cc1cc2c(-n3c(=O)[nH]c4ccccc4c3=O)c(C(=O)O)n(Cc3cc4cccnc4nc3Cl)c2cc1F
• InChI: InChI=1S/C28H20ClN5O6.C27H17ClFN5O4.C27H22FN5O5.C26H19F2N5O4/c1-2-13-7-8-21-17(9-13)22(34-25(36)15-5-3-4-6-19(15)31-28(34)40)23(26(37)38)33(21)12-14-10-16-20(11-18(14)29)30-27(39)32-24(16)35;1-13-9-17-20(11-18(13)29)33(12-15-10-14-5-4-8-30-24(14)32-23(15)28)22(26(36)37)21(17)34-25(35)16-6-2-3-7-19(16)31-27(34)38;1-2-13-7-8-21-17(9-13)22(33-25(35)15-5-3-4-6-19(15)29-27(33)38)23(26(36)37)32(21)12-14-10-16-20(11-18(14)28)30-31-24(16)34;1-12-6-16-21(9-17(12)27)32(11-14-8-20-13(7-18(14)28)10-29-31-20)23(25(35)36)22(16)33-24(34)15-4-2-3-5-19(15)30-26(33)37/h3-11H,2,12H2,1H3,(H,31,40)(H,37,38)(H2,30,32,35,39);2-11H,12H2,1H3,(H,31,38)(H,36,37);3-11,24,30-31,34H,2,12H2,1H3,(H,29,38)(H,36,37);2-10,13,20,31H,11H2,1H3,(H,30,37)(H,35,36)
• InChIKey: AEPAHKHYMRLLPQ-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 548.54 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 18
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2106.83
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid?

The IUPAC name of 1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid (CID 157090366) is 1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid.

What is the SMILES notation for 1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid?

The canonical SMILES for 1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid is CCc1ccc2c(c1)c(-n1c(=O)[nH]c3ccccc3c1=O)c(C(=O)O)n2Cc1cc2c(=O)[nH]c(=O)[nH]c2cc1Cl.CCc1ccc2c(c1)c(-n1c(=O)[nH]c3ccccc3c1=O)c(C(=O)O)n2Cc1cc2c(cc1F)NNC2O.Cc1cc2c(-n3c(=O)[nH]c4ccccc4c3=O)c(C(=O)O)n(CC3=CC4NN=CC4C=C3F)c2cc1F.Cc1cc2c(-n3c(=O)[nH]c4ccccc4c3=O)c(C(=O)O)n(Cc3cc4cccnc4nc3Cl)c2cc1F.

What is the InChIKey of 1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid?

The InChIKey is AEPAHKHYMRLLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN5O6.C27H17ClFN5O4.C27H22FN5O5.C26H19F2N5O4/c1-2-13-7-8-21-17(9-13)22(34-25(36)15-5-3-4-6-19(15)31-28(34)40)23(26(37)38)33(21)12-14-10-16-20(11-18(14)29)30-27(39)32-24(16)35;1-13-9-17-20(11-18(13)29)33(12-15-10-14-5-4-8-30-24(14)32-23(15)28)22(26(36)37)21(17)34-25(35)16-6-2-3-7-19(16)31-27(34)38;1-2-13-7-8-21-17(9-13)22(33-25(35)15-5-3-4-6-19(15)29-27(33)38)23(26(36)37)32(21)12-14-10-16-20(11-18(14)28)30-31-24(16)34;1-12-6-16-21(9-17(12)27)32(11-14-8-20-13(7-18(14)28)10-29-31-20)23(25(35)36)22(16)33-24(34)15-4-2-3-5-19(15)30-26(33)37/h3-11H,2,12H2,1H3,(H,31,40)(H,37,38)(H2,30,32,35,39);2-11H,12H2,1H3,(H,31,38)(H,36,37);3-11,24,30-31,34H,2,12H2,1H3,(H,29,38)(H,36,37);2-10,13,20,31H,11H2,1H3,(H,30,37)(H,35,36).

What are the key properties of 1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid?

1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid has a molecular weight of 2106.83 g/mol, XLogP of 13.70, 18 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7-chloro-2,4-dioxo-1H-quinazolin-6-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethylindole-2-carboxylic acid;1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-5-methylindole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-5-ethyl-1-[(6-fluoro-3-hydroxy-2,3-dihydro-1H-indazol-5-yl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-6-fluoro-1-[(5-fluoro-3a,7a-dihydro-1H-indazol-6-yl)methyl]-5-methylindole-2-carboxylic acid is sourced from PubChem (CID 157090366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).