5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid

C115H114Cl6N14O12 — CID 162256530

About 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid

5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid (PubChem CID 162256530) has the molecular formula C115H114Cl6N14O12 and a molecular weight of 2096.98 g/mol. Its IUPAC name is 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid
• PubChem CID: 162256530
• Molecular Formula: C115H114Cl6N14O12
• Molecular Weight: 2096.98 g/mol
• Exact Mass: 2092.69
• IUPAC Name: 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)[C@@H](C)N(c2ccc(C(=O)O)c4ncccc24)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C40H39Cl2N5O4.C39H39Cl2N5O4.C36H36Cl2N4O4/c1-20-18-26(19-21(2)35(20)42)51-17-9-11-27-28-12-14-31(41)34(33-22(3)44-45(7)25(33)6)37(28)47-24(5)23(4)46(39(48)38(27)47)32-15-13-30(40(49)50)36-29(32)10-8-16-43-36;1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-10-11-30(40)34(33-23(4)42-44(7)24(33)5)36(28)45-19-22(3)46(38(47)37(27)45)32-18-25(39(48)49)17-31-29(32)12-13-43(31)6;1-19-15-26(16-20(2)32(19)38)46-14-8-11-27-28-12-13-29(37)31(30-22(4)39-40(6)23(30)5)33(28)41-18-21(3)42(35(43)34(27)41)25-10-7-9-24(17-25)36(44)45/h8,10,12-16,18-19,23-24H,9,11,17H2,1-7H3,(H,49,50);10-13,15-18,22H,8-9,14,19H2,1-7H3,(H,48,49);7,9-10,12-13,15-17,21H,8,11,14,18H2,1-6H3,(H,44,45)/t23-,24?;22-;21-/m111/s1
• InChIKey: ZYQYRARXOLYGLQ-MXBLBCEASA-N
• XLogP: 26.62
• TPSA: 286.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2096.98
LogP ≤ 5	26.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid?

The IUPAC name of 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid (CID 162256530) is 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid.

What is the SMILES notation for 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid?

The canonical SMILES for 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)[C@@H](C)N(c2ccc(C(=O)O)c4ncccc24)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(c2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl.

What is the InChIKey of 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid?

The InChIKey is ZYQYRARXOLYGLQ-MXBLBCEASA-N. The full InChI is InChI=1S/C40H39Cl2N5O4.C39H39Cl2N5O4.C36H36Cl2N4O4/c1-20-18-26(19-21(2)35(20)42)51-17-9-11-27-28-12-14-31(41)34(33-22(3)44-45(7)25(33)6)37(28)47-24(5)23(4)46(39(48)38(27)47)32-15-13-30(40(49)50)36-29(32)10-8-16-43-36;1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-10-11-30(40)34(33-23(4)42-44(7)24(33)5)36(28)45-19-22(3)46(38(47)37(27)45)32-18-25(39(48)49)17-31-29(32)12-13-43(31)6;1-19-15-26(16-20(2)32(19)38)46-14-8-11-27-28-12-13-29(37)31(30-22(4)39-40(6)23(30)5)33(28)41-18-21(3)42(35(43)34(27)41)25-10-7-9-24(17-25)36(44)45/h8,10,12-16,18-19,23-24H,9,11,17H2,1-7H3,(H,49,50);10-13,15-18,22H,8-9,14,19H2,1-7H3,(H,48,49);7,9-10,12-13,15-17,21H,8,11,14,18H2,1-6H3,(H,44,45)/t23-,24?;22-;21-/m111/s1.

What are the key properties of 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid?

5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid has a molecular weight of 2096.98 g/mol, XLogP of 26.62, 24 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3,4-dimethyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid;3-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]benzoic acid;4-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid is sourced from PubChem (CID 162256530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).