5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

C88H62ClF9N14O19S2 — CID 159919761

IUPAC5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCOC(=O)c1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1.Cc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)no1.Cn1c(C(=O)O)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(C(F)(F)F)ccc21.O=C(O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1CC1CCCNC1
InChIInChI=1S/C25H16F3N3O6S.C23H21ClN4O4.C21H13F3N4O5S.C19H12F3N3O4/c1-37-23(35)13-4-2-3-12(7-13)9-30-18-6-5-14(25(26,27)28)8-15(18)19(20(30)22(33)34)31-21(32)16-10-38-11-17(16)29-24(31)36;24-14-7-8-18-16(10-14)19(20(22(30)31)27(18)12-13-4-3-9-25-11-13)28-21(29)15-5-1-2-6-17(15)26-23(28)32;1-9-4-11(26-33-9)6-27-15-3-2-10(21(22,23)24)5-12(15)16(17(27)19(30)31)28-18(29)13-7-34-8-14(13)25-20(28)32;1-24-13-7-6-9(19(20,21)22)8-11(13)14(15(24)17(27)28)25-16(26)10-4-2-3-5-12(10)23-18(25)29/h2-8,10-11H,9H2,1H3,(H,29,36)(H,33,34);1-2,5-8,10,13,25H,3-4,9,11-12H2,(H,26,32)(H,30,31);2-5,7-8H,6H2,1H3,(H,25,32)(H,30,31);2-8H,1H3,(H,23,29)(H,27,28)
InChIKeyNYFZWOOLGHSILB-UHFFFAOYSA-N
MW1890.11 g/mol
LogP13.88
Rot. Bonds15

About 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid

5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (PubChem CID 159919761) has the molecular formula C88H62ClF9N14O19S2 and a molecular weight of 1890.11 g/mol. Its IUPAC name is 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
PubChem CID159919761
Molecular FormulaC88H62ClF9N14O19S2
Molecular Weight1890.11 g/mol
Exact Mass1888.33
IUPAC Name5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid
SMILESCOC(=O)c1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1.Cc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)no1.Cn1c(C(=O)O)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(C(F)(F)F)ccc21.O=C(O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1CC1CCCNC1
InChIInChI=1S/C25H16F3N3O6S.C23H21ClN4O4.C21H13F3N4O5S.C19H12F3N3O4/c1-37-23(35)13-4-2-3-12(7-13)9-30-18-6-5-14(25(26,27)28)8-15(18)19(20(30)22(33)34)31-21(32)16-10-38-11-17(16)29-24(31)36;24-14-7-8-18-16(10-14)19(20(22(30)31)27(18)12-13-4-3-9-25-11-13)28-21(29)15-5-1-2-6-17(15)26-23(28)32;1-9-4-11(26-33-9)6-27-15-3-2-10(21(22,23)24)5-12(15)16(17(27)19(30)31)28-18(29)13-7-34-8-14(13)25-20(28)32;1-24-13-7-6-9(19(20,21)22)8-11(13)14(15(24)17(27)28)25-16(26)10-4-2-3-5-12(10)23-18(25)29/h2-8,10-11H,9H2,1H3,(H,29,36)(H,33,34);1-2,5-8,10,13,25H,3-4,9,11-12H2,(H,26,32)(H,30,31);2-5,7-8H,6H2,1H3,(H,25,32)(H,30,31);2-8H,1H3,(H,23,29)(H,27,28)
InChIKeyNYFZWOOLGHSILB-UHFFFAOYSA-N
XLogP13.88
TPSA452.72 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001890.11
LogP ≤ 513.88
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Analyze 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The IUPAC name of 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid (CID 159919761) is 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is COC(=O)c1cccc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1.Cc1cc(Cn2c(C(=O)O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)no1.Cn1c(C(=O)O)c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(C(F)(F)F)ccc21.O=C(O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Cl)ccc2n1CC1CCCNC1.
What is the InChIKey of 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
The InChIKey is NYFZWOOLGHSILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O6S.C23H21ClN4O4.C21H13F3N4O5S.C19H12F3N3O4/c1-37-23(35)13-4-2-3-12(7-13)9-30-18-6-5-14(25(26,27)28)8-15(18)19(20(30)22(33)34)31-21(32)16-10-38-11-17(16)29-24(31)36;24-14-7-8-18-16(10-14)19(20(22(30)31)27(18)12-13-4-3-9-25-11-13)28-21(29)15-5-1-2-6-17(15)26-23(28)32;1-9-4-11(26-33-9)6-27-15-3-2-10(21(22,23)24)5-12(15)16(17(27)19(30)31)28-18(29)13-7-34-8-14(13)25-20(28)32;1-24-13-7-6-9(19(20,21)22)8-11(13)14(15(24)17(27)28)25-16(26)10-4-2-3-5-12(10)23-18(25)29/h2-8,10-11H,9H2,1H3,(H,29,36)(H,33,34);1-2,5-8,10,13,25H,3-4,9,11-12H2,(H,26,32)(H,30,31);2-5,7-8H,6H2,1H3,(H,25,32)(H,30,31);2-8H,1H3,(H,23,29)(H,27,28).
What are the key properties of 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid?
5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid has a molecular weight of 1890.11 g/mol, XLogP of 13.88, 15 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2,4-dioxo-1H-quinazolin-3-yl)-1-(piperidin-3-ylmethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-quinazolin-3-yl)-1-methyl-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(3-methoxycarbonylphenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid;3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(trifluoromethyl)indole-2-carboxylic acid is sourced from PubChem (CID 159919761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).