1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

C104H81BrCl3F3N20O20S2 — CID 159539385

About 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid

1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 159539385) has the molecular formula C104H81BrCl3F3N20O20S2 and a molecular weight of 2238.30 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
• PubChem CID: 159539385
• Molecular Formula: C104H81BrCl3F3N20O20S2
• Molecular Weight: 2238.30 g/mol
• Exact Mass: 2234.36
• IUPAC Name: 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
• SMILES: Cn1c(C(=O)NCC2CCNCC2)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21.Cn1c(C(=O)NS(C)(=O)=O)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21.Cn1c(C(=O)O)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Br)ccc21.Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4ccncc4c3=O)c3cc(Cl)ccc32)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1CC1CC1
• InChI: InChI=1S/C24H24ClN5O3.C23H16ClN5O4.C20H14F3N3O4S.C19H15ClN4O5S.C18H12BrN3O4/c1-29-19-7-6-15(25)12-17(19)20(21(29)22(31)27-13-14-8-10-26-11-9-14)30-23(32)16-4-2-3-5-18(16)28-24(30)33;24-13-4-5-18-15(9-13)19(29-21(30)16-10-26-7-6-17(16)27-23(29)33)20(22(31)32)28(18)11-12-2-1-3-14(25)8-12;21-20(22,23)10-3-4-14-11(5-10)15(16(18(28)29)25(14)6-9-1-2-9)26-17(27)12-7-31-8-13(12)24-19(26)30;1-23-14-8-7-10(20)9-12(14)15(16(23)17(25)22-30(2,28)29)24-18(26)11-5-3-4-6-13(11)21-19(24)27;1-21-13-7-6-9(19)8-11(13)14(15(21)17(24)25)22-16(23)10-4-2-3-5-12(10)20-18(22)26/h2-7,12,14,26H,8-11,13H2,1H3,(H,27,31)(H,28,33);1-10H,11,25H2,(H,27,33)(H,31,32);3-5,7-9H,1-2,6H2,(H,24,30)(H,28,29);3-9H,1-2H3,(H,21,27)(H,22,25);2-8H,1H3,(H,20,26)(H,24,25)
• InChIKey: MDZTVICXIYRRAV-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 554.13 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2238.30
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The IUPAC name of 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid (CID 159539385) is 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid.

What is the SMILES notation for 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The canonical SMILES for 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is Cn1c(C(=O)NCC2CCNCC2)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21.Cn1c(C(=O)NS(C)(=O)=O)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc21.Cn1c(C(=O)O)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Br)ccc21.Nc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4ccncc4c3=O)c3cc(Cl)ccc32)c1.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1CC1CC1.

What is the InChIKey of 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

The InChIKey is MDZTVICXIYRRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3.C23H16ClN5O4.C20H14F3N3O4S.C19H15ClN4O5S.C18H12BrN3O4/c1-29-19-7-6-15(25)12-17(19)20(21(29)22(31)27-13-14-8-10-26-11-9-14)30-23(32)16-4-2-3-5-18(16)28-24(30)33;24-13-4-5-18-15(9-13)19(29-21(30)16-10-26-7-6-17(16)27-23(29)33)20(22(31)32)28(18)11-12-2-1-3-14(25)8-12;21-20(22,23)10-3-4-14-11(5-10)15(16(18(28)29)25(14)6-9-1-2-9)26-17(27)12-7-31-8-13(12)24-19(26)30;1-23-14-8-7-10(20)9-12(14)15(16(23)17(25)22-30(2,28)29)24-18(26)11-5-3-4-6-13(11)21-19(24)27;1-21-13-7-6-9(19)8-11(13)14(15(21)17(24)25)22-16(23)10-4-2-3-5-12(10)20-18(22)26/h2-7,12,14,26H,8-11,13H2,1H3,(H,27,31)(H,28,33);1-10H,11,25H2,(H,27,33)(H,31,32);3-5,7-9H,1-2,6H2,(H,24,30)(H,28,29);3-9H,1-2H3,(H,21,27)(H,22,25);2-8H,1H3,(H,20,26)(H,24,25).

What are the key properties of 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid?

1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 2238.30 g/mol, XLogP of 13.53, 17 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-3-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methylindole-2-carboxylic acid;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-methylsulfonylindole-2-carboxamide;5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-N-(piperidin-4-ylmethyl)indole-2-carboxamide;1-(cyclopropylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 159539385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).