1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

C91H69Cl2F7N14O17S3 — CID 158720164

About 1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 158720164) has the molecular formula C91H69Cl2F7N14O17S3 and a molecular weight of 1930.73 g/mol. Its IUPAC name is 1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 158720164
• Molecular Formula: C91H69Cl2F7N14O17S3
• Molecular Weight: 1930.73 g/mol
• Exact Mass: 1928.34
• IUPAC Name: 1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: CCCCn1c(C(=O)O)c(N2C(=O)Cc3cscc3C2=O)c2cc(C(F)(F)F)ccc21.Cc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)ccc1F.NCC(=O)Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Cl)ccc32)c1.O=C(O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1CC1CCNC1
• InChI: InChI=1S/C24H18ClN5O5S.C24H15F4N3O4S.C22H19ClN4O4.C21H17F3N2O4S/c25-13-4-5-18-15(7-13)20(30-22(32)16-10-36-11-17(16)28-24(30)35)21(23(33)34)29(18)9-12-2-1-3-14(6-12)27-19(31)8-26;1-11-6-12(2-4-16(11)25)8-30-18-5-3-13(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;23-13-5-6-17-15(9-13)18(19(21(29)30)26(17)11-12-7-8-24-10-12)27-20(28)14-3-1-2-4-16(14)25-22(27)31;1-2-3-6-25-15-5-4-12(21(22,23)24)8-13(15)17(18(25)20(29)30)26-16(27)7-11-9-31-10-14(11)19(26)28/h1-7,10-11H,8-9,26H2,(H,27,31)(H,28,35)(H,33,34);2-7,9-10H,8H2,1H3,(H,29,35)(H,33,34);1-6,9,12,24H,7-8,10-11H2,(H,25,31)(H,29,30);4-5,8-10H,2-3,6-7H2,1H3,(H,29,30)
• InChIKey: IJUUIMPBEFVNBI-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 438.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1930.73
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 158720164) is 1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is CCCCn1c(C(=O)O)c(N2C(=O)Cc3cscc3C2=O)c2cc(C(F)(F)F)ccc21.Cc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)ccc1F.NCC(=O)Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(Cl)ccc32)c1.O=C(O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1CC1CCNC1.

What is the InChIKey of 1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is IJUUIMPBEFVNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O5S.C24H15F4N3O4S.C22H19ClN4O4.C21H17F3N2O4S/c25-13-4-5-18-15(7-13)20(30-22(32)16-10-36-11-17(16)28-24(30)35)21(23(33)34)29(18)9-12-2-1-3-14(6-12)27-19(31)8-26;1-11-6-12(2-4-16(11)25)8-30-18-5-3-13(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;23-13-5-6-17-15(9-13)18(19(21(29)30)26(17)11-12-7-8-24-10-12)27-20(28)14-3-1-2-4-16(14)25-22(27)31;1-2-3-6-25-15-5-4-12(21(22,23)24)8-13(15)17(18(25)20(29)30)26-16(27)7-11-9-31-10-14(11)19(26)28/h1-7,10-11H,8-9,26H2,(H,27,31)(H,28,35)(H,33,34);2-7,9-10H,8H2,1H3,(H,29,35)(H,33,34);1-6,9,12,24H,7-8,10-11H2,(H,25,31)(H,29,30);4-5,8-10H,2-3,6-7H2,1H3,(H,29,30).

What are the key properties of 1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?

1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 1930.73 g/mol, XLogP of 15.44, 19 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(2-aminoacetyl)amino]phenyl]methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;1-butyl-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(pyrrolidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 158720164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).