5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

C91H62BrF7N14O20S2 — CID 158174647

About 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 158174647) has the molecular formula C91H62BrF7N14O20S2 and a molecular weight of 1948.60 g/mol. Its IUPAC name is 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 158174647
• Molecular Formula: C91H62BrF7N14O20S2
• Molecular Weight: 1948.60 g/mol
• Exact Mass: 1946.28
• IUPAC Name: 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: CC(=O)Cc1ccc2c(c1)c(N1C(=O)Cc3ccccc3C1=O)c(C(=O)O)n2C.COc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Br)ccc32)c1.Cc1ccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)cc1F.O=C(O)c1c(-n2c(=O)[nH]c3nc[nH]c3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H15F4N3O4S.C23H16BrN3O5S.C22H13F3N6O6.C22H18N2O5/c1-11-2-3-12(6-16(11)25)8-30-18-5-4-13(24(26,27)28)7-14(18)19(20(30)22(33)34)31-21(32)15-9-36-10-17(15)29-23(31)35;1-32-14-4-2-3-12(7-14)9-26-18-6-5-13(24)8-15(18)19(20(26)22(29)30)27-21(28)16-10-33-11-17(16)25-23(27)31;23-22(24,25)11-4-5-14-13(7-11)16(30-19(32)15-18(27-9-26-15)28-21(30)35)17(20(33)34)29(14)8-10-2-1-3-12(6-10)31(36)37;1-12(25)9-13-7-8-17-16(10-13)19(20(22(28)29)23(17)2)24-18(26)11-14-5-3-4-6-15(14)21(24)27/h2-7,9-10H,8H2,1H3,(H,29,35)(H,33,34);2-8,10-11H,9H2,1H3,(H,25,31)(H,29,30);1-7,9H,8H2,(H,26,27)(H,28,35)(H,33,34);3-8,10H,9,11H2,1-2H3,(H,28,29)
• InChIKey: FXVZUUQYISLTCS-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 469.00 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.60
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 158174647) is 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is CC(=O)Cc1ccc2c(c1)c(N1C(=O)Cc3ccccc3C1=O)c(C(=O)O)n2C.COc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Br)ccc32)c1.Cc1ccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)cc1F.O=C(O)c1c(-n2c(=O)[nH]c3nc[nH]c3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is FXVZUUQYISLTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F4N3O4S.C23H16BrN3O5S.C22H13F3N6O6.C22H18N2O5/c1-11-2-3-12(6-16(11)25)8-30-18-5-4-13(24(26,27)28)7-14(18)19(20(30)22(33)34)31-21(32)15-9-36-10-17(15)29-23(31)35;1-32-14-4-2-3-12(7-14)9-26-18-6-5-13(24)8-15(18)19(20(26)22(29)30)27-21(28)16-10-33-11-17(16)25-23(27)31;23-22(24,25)11-4-5-14-13(7-11)16(30-19(32)15-18(27-9-26-15)28-21(30)35)17(20(33)34)29(14)8-10-2-1-3-12(6-10)31(36)37;1-12(25)9-13-7-8-17-16(10-13)19(20(22(28)29)23(17)2)24-18(26)11-14-5-3-4-6-15(14)21(24)27/h2-7,9-10H,8H2,1H3,(H,29,35)(H,33,34);2-8,10-11H,9H2,1H3,(H,25,31)(H,29,30);1-7,9H,8H2,(H,26,27)(H,28,35)(H,33,34);3-8,10H,9,11H2,1-2H3,(H,28,29).

What are the key properties of 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 1948.60 g/mol, XLogP of 14.89, 18 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,6-dioxo-3,7-dihydropurin-1-yl)-1-[(3-nitrophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-methyl-5-(2-oxopropyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-fluoro-4-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 158174647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).