1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide

C100H67Br2Cl4F3N10O17S3 — CID 158074774

About 1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide

1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 158074774) has the molecular formula C100H67Br2Cl4F3N10O17S3 and a molecular weight of 2135.50 g/mol. Its IUPAC name is 1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
• PubChem CID: 158074774
• Molecular Formula: C100H67Br2Cl4F3N10O17S3
• Molecular Weight: 2135.50 g/mol
• Exact Mass: 2130.09
• IUPAC Name: 1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide
• SMILES: CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1Br.O=C(O)c1c(N2C(=O)Cc3ccc(Br)cc3C2=O)c2cc(Cl)ccc2n1Cc1ccccc1.O=C(O)c1c(N2C(=O)Cc3ccc(Cl)cc3C2=O)c2cc(Cl)ccc2n1Cc1ccccc1.O=C(O)c1c(N2C(=O)Cc3sc4c(c3C2=O)CCC4)c2cc(Cl)ccc2n1Cc1ccccc1
• InChI: InChI=1S/C26H19ClN2O4S.C25H16BrClN2O4.C25H16Cl2N2O4.C24H16BrF3N4O5S2/c27-15-9-10-18-17(11-15)23(24(26(32)33)28(18)13-14-5-2-1-3-6-14)29-21(30)12-20-22(25(29)31)16-7-4-8-19(16)34-20;2*26-16-7-6-15-10-21(30)29(24(31)18(15)11-16)22-19-12-17(27)8-9-20(19)28(23(22)25(32)33)13-14-4-2-1-3-5-14;1-39(36,37)30-21(33)20-19(32-22(34)15-10-38-11-17(15)29-23(32)35)14-8-13(24(26,27)28)6-7-18(14)31(20)9-12-4-2-3-5-16(12)25/h1-3,5-6,9-11H,4,7-8,12-13H2,(H,32,33);2*1-9,11-12H,10,13H2,(H,32,33);2-8,10-11H,9H2,1H3,(H,29,35)(H,30,33)
• InChIKey: FMFVVFNLSUHPCH-UHFFFAOYSA-N
• XLogP: 20.49
• TPSA: 361.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2135.50
LogP ≤ 5	20.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

The IUPAC name of 1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide (CID 158074774) is 1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)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 1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

The canonical SMILES for 1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide is CS(=O)(=O)NC(=O)c1c(-n2c(=O)[nH]c3cscc3c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccccc1Br.O=C(O)c1c(N2C(=O)Cc3ccc(Br)cc3C2=O)c2cc(Cl)ccc2n1Cc1ccccc1.O=C(O)c1c(N2C(=O)Cc3ccc(Cl)cc3C2=O)c2cc(Cl)ccc2n1Cc1ccccc1.O=C(O)c1c(N2C(=O)Cc3sc4c(c3C2=O)CCC4)c2cc(Cl)ccc2n1Cc1ccccc1.

What is the InChIKey of 1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

The InChIKey is FMFVVFNLSUHPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O4S.C25H16BrClN2O4.C25H16Cl2N2O4.C24H16BrF3N4O5S2/c27-15-9-10-18-17(11-15)23(24(26(32)33)28(18)13-14-5-2-1-3-6-14)29-21(30)12-20-22(25(29)31)16-7-4-8-19(16)34-20;2*26-16-7-6-15-10-21(30)29(24(31)18(15)11-16)22-19-12-17(27)8-9-20(19)28(23(22)25(32)33)13-14-4-2-1-3-5-14;1-39(36,37)30-21(33)20-19(32-22(34)15-10-38-11-17(15)29-23(32)35)14-8-13(24(26,27)28)6-7-18(14)31(20)9-12-4-2-3-5-16(12)25/h1-3,5-6,9-11H,4,7-8,12-13H2,(H,32,33);2*1-9,11-12H,10,13H2,(H,32,33);2-8,10-11H,9H2,1H3,(H,29,35)(H,30,33).

What are the key properties of 1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)methyl]-3-(2,4-dioxo-1H-thieno[3,4-d]pyrimidin-3-yl)-N-methylsulfonyl-5-(trifluoromethyl)indole-2-carboxamide?

1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)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 2135.50 g/mol, XLogP of 20.49, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(7-bromo-1,3-dioxo-4H-isoquinolin-2-yl)-5-chloroindole-2-carboxylic acid;1-benzyl-5-chloro-3-(7-chloro-1,3-dioxo-4H-isoquinolin-2-yl)indole-2-carboxylic acid;1-benzyl-5-chloro-3-(10,12-dioxo-7-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-11-yl)indole-2-carboxylic acid;1-[(2-bromophenyl)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 158074774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).