1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

C94H61BrClF9N14O17S2 — CID 158513635

IUPAC1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Br)ccc32)c1.Cc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1F.Cn1ncc2c(=O)n(-c3c(C(=O)O)n(Cc4ccccc4)c4ccc(Cl)cc34)c(=O)[nH]c21.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H18BrN3O5.C24H15F4N3O4S.C23H12F5N3O4S.C22H16ClN5O4/c1-34-16-6-4-5-14(11-16)13-28-20-10-9-15(26)12-18(20)21(22(28)24(31)32)29-23(30)17-7-2-3-8-19(17)27-25(29)33;1-11-3-2-4-12(18(11)25)8-30-17-6-5-13(24(26,27)28)7-14(17)19(20(30)22(33)34)31-21(32)15-9-36-10-16(15)29-23(31)35;24-12-3-10(4-13(25)6-12)7-30-17-2-1-11(23(26,27)28)5-14(17)18(19(30)21(33)34)31-20(32)15-8-36-9-16(15)29-22(31)35;1-26-19-15(10-24-26)20(29)28(22(32)25-19)17-14-9-13(23)7-8-16(14)27(18(17)21(30)31)11-12-5-3-2-4-6-12/h2-12H,13H2,1H3,(H,27,33)(H,31,32);2-7,9-10H,8H2,1H3,(H,29,35)(H,33,34);1-6,8-9H,7H2,(H,29,35)(H,33,34);2-10H,11H2,1H3,(H,25,32)(H,30,31)
InChIKeyHLJBNTMFZKTHMM-UHFFFAOYSA-N
MW2009.08 g/mol
LogP16.57
Rot. Bonds17

About 1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 158513635) has the molecular formula C94H61BrClF9N14O17S2 and a molecular weight of 2009.08 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID158513635
Molecular FormulaC94H61BrClF9N14O17S2
Molecular Weight2009.08 g/mol
Exact Mass2006.25
IUPAC Name1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCOc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Br)ccc32)c1.Cc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1F.Cn1ncc2c(=O)n(-c3c(C(=O)O)n(Cc4ccccc4)c4ccc(Cl)cc34)c(=O)[nH]c21.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)cc(F)c1
InChIInChI=1S/C25H18BrN3O5.C24H15F4N3O4S.C23H12F5N3O4S.C22H16ClN5O4/c1-34-16-6-4-5-14(11-16)13-28-20-10-9-15(26)12-18(20)21(22(28)24(31)32)29-23(30)17-7-2-3-8-19(17)27-25(29)33;1-11-3-2-4-12(18(11)25)8-30-17-6-5-13(24(26,27)28)7-14(17)19(20(30)22(33)34)31-21(32)15-9-36-10-16(15)29-23(31)35;24-12-3-10(4-13(25)6-12)7-30-17-2-1-11(23(26,27)28)5-14(17)18(19(30)21(33)34)31-20(32)15-8-36-9-16(15)29-22(31)35;1-26-19-15(10-24-26)20(29)28(22(32)25-19)17-14-9-13(23)7-8-16(14)27(18(17)21(30)31)11-12-5-3-2-4-6-12/h2-12H,13H2,1H3,(H,27,33)(H,31,32);2-7,9-10H,8H2,1H3,(H,29,35)(H,33,34);1-6,8-9H,7H2,(H,29,35)(H,33,34);2-10H,11H2,1H3,(H,25,32)(H,30,31)
InChIKeyHLJBNTMFZKTHMM-UHFFFAOYSA-N
XLogP16.57
TPSA415.41 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002009.08
LogP ≤ 516.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze 1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid with MolForge

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Related Compounds

3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-tert-butylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;1-[(2,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-pteridin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;1-[(2,3-dimethoxyphenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
CID 157138468
3-[1-[(3-aminophenyl)methyl]-5-bromo-2-(2-methylsulfonylacetyl)indol-3-yl]-1H-quinazoline-2,4-dione;1-[(3-aminophenyl)methyl]-3-(2,4-dioxo-1H-quinazolin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]-N-methylsulfonylindole-2-carboxamide;1-[(2-chloro-3-pyridinyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 158785950
1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)indole-2-carboxylic acid;5-chloro-3-(1,3-dioxo-4H-isoquinolin-2-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid
CID 161122120
1-[(3-aminophenyl)methyl]-5-chloro-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)indole-2-carboxylic acid;3-(5-bromo-1-methylindol-3-yl)-1H-quinazoline-2,4-dione;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-ethyl-5-(trifluoromethyl)indole-2-carboxylic acid
CID 161338491
1-benzyl-5-chloro-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-indazol-2-ylindole-2-carboxylic acid;5-chloro-3-(4,6-dioxo-7H-thieno[3,4-c]pyridin-5-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-(cyanomethyl)-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 161961694
6-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-(piperidin-4-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-(1,2,4-oxadiazol-3-ylmethyl)-5-(trifluoromethyl)indole-2-carboxylic acid
CID 162229165

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 158513635) is 1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is COc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4ccccc4c3=O)c3cc(Br)ccc32)c1.Cc1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1F.Cn1ncc2c(=O)n(-c3c(C(=O)O)n(Cc4ccccc4)c4ccc(Cl)cc34)c(=O)[nH]c21.O=C(O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is HLJBNTMFZKTHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O5.C24H15F4N3O4S.C23H12F5N3O4S.C22H16ClN5O4/c1-34-16-6-4-5-14(11-16)13-28-20-10-9-15(26)12-18(20)21(22(28)24(31)32)29-23(30)17-7-2-3-8-19(17)27-25(29)33;1-11-3-2-4-12(18(11)25)8-30-17-6-5-13(24(26,27)28)7-14(17)19(20(30)22(33)34)31-21(32)15-9-36-10-16(15)29-23(31)35;24-12-3-10(4-13(25)6-12)7-30-17-2-1-11(23(26,27)28)5-14(17)18(19(30)21(33)34)31-20(32)15-8-36-9-16(15)29-22(31)35;1-26-19-15(10-24-26)20(29)28(22(32)25-19)17-14-9-13(23)7-8-16(14)27(18(17)21(30)31)11-12-5-3-2-4-6-12/h2-12H,13H2,1H3,(H,27,33)(H,31,32);2-7,9-10H,8H2,1H3,(H,29,35)(H,33,34);1-6,8-9H,7H2,(H,29,35)(H,33,34);2-10H,11H2,1H3,(H,25,32)(H,30,31).
What are the key properties of 1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 2009.08 g/mol, XLogP of 16.57, 17 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)indole-2-carboxylic acid;5-bromo-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid;1-[(3,5-difluorophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(2-fluoro-3-methylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 158513635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).