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

C103H77BrF11N17O23S5 — CID 157138468

About 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

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 (PubChem CID 157138468) has the molecular formula C103H77BrF11N17O23S5 and a molecular weight of 2370.06 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157138468
• Molecular Formula: C103H77BrF11N17O23S5
• Molecular Weight: 2370.06 g/mol
• Exact Mass: 2367.30
• IUPAC Name: 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
• SMILES: CC(C)(C)S(=O)(=O)CC(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Br)ccc2n1Cc1cccc(N)c1.COc1cccc(Cn2c(C(=O)NS(C)(=O)=O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1OC.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc2c(c1)OCO2.O=C(O)c1c(-n2c(=O)[nH]c3nccnc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F
• InChI: InChI=1S/C29H27BrN4O5S.C26H21F3N4O7S2.C25H17F3N4O7S2.C23H12F5N5O4/c1-29(2,3)40(38,39)16-24(35)26-25(34-27(36)20-9-4-5-10-22(20)32-28(34)37)21-14-18(30)11-12-23(21)33(26)15-17-7-6-8-19(31)13-17;1-39-19-6-4-5-13(22(19)40-2)10-32-18-8-7-14(26(27,28)29)9-15(18)20(21(32)23(34)31-42(3,37)38)33-24(35)16-11-41-12-17(16)30-25(33)36;1-41(36,37)30-22(33)21-20(32-23(34)15-9-40-10-16(15)29-24(32)35)14-7-13(25(26,27)28)3-4-17(14)31(21)8-12-2-5-18-19(6-12)39-11-38-18;24-12-2-3-14(25)10(7-12)9-32-15-4-1-11(23(26,27)28)8-13(15)17(18(32)21(35)36)33-20(34)16-19(31-22(33)37)30-6-5-29-16/h4-14H,15-16,31H2,1-3H3,(H,32,37);4-9,11-12H,10H2,1-3H3,(H,30,36)(H,31,34);2-7,9-10H,8,11H2,1H3,(H,29,35)(H,30,33);1-8H,9H2,(H,35,36)(H,30,31,37)
• InChIKey: AJXGKMFTXGSLDI-UHFFFAOYSA-N
• XLogP: 14.54
• TPSA: 542.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2370.06
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)S(=O)(=O)CC(=O)c1c(-n2c(=O)[nH]c3ccccc3c2=O)c2cc(Br)ccc2n1Cc1cccc(N)c1.COc1cccc(Cn2c(C(=O)NS(C)(=O)=O)c(-n3c(=O)[nH]c4cscc4c3=O)c3cc(C(F)(F)F)ccc32)c1OC.CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc2c(c1)OCO2.O=C(O)c1c(-n2c(=O)[nH]c3nccnc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1cc(F)ccc1F.

What is the InChIKey of 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?

The InChIKey is AJXGKMFTXGSLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN4O5S.C26H21F3N4O7S2.C25H17F3N4O7S2.C23H12F5N5O4/c1-29(2,3)40(38,39)16-24(35)26-25(34-27(36)20-9-4-5-10-22(20)32-28(34)37)21-14-18(30)11-12-23(21)33(26)15-17-7-6-8-19(31)13-17;1-39-19-6-4-5-13(22(19)40-2)10-32-18-8-7-14(26(27,28)29)9-15(18)20(21(32)23(34)31-42(3,37)38)33-24(35)16-11-41-12-17(16)30-25(33)36;1-41(36,37)30-22(33)21-20(32-23(34)15-9-40-10-16(15)29-24(32)35)14-7-13(25(26,27)28)3-4-17(14)31(21)8-12-2-5-18-19(6-12)39-11-38-18;24-12-2-3-14(25)10(7-12)9-32-15-4-1-11(23(26,27)28)8-13(15)17(18(32)21(35)36)33-20(34)16-19(31-22(33)37)30-6-5-29-16/h4-14H,15-16,31H2,1-3H3,(H,32,37);4-9,11-12H,10H2,1-3H3,(H,30,36)(H,31,34);2-7,9-10H,8,11H2,1H3,(H,29,35)(H,30,33);1-8H,9H2,(H,35,36)(H,30,31,37).

What are the key properties of 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?

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 has a molecular weight of 2370.06 g/mol, XLogP of 14.54, 22 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157138468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).