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

C109H111Cl6N13O12 — CID 159971594

About 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]benzoic acid;4-[[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[(4S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic 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]benzoic acid;4-[[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[(4S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 159971594) has the molecular formula C109H111Cl6N13O12 and a molecular weight of 2007.88 g/mol. Its IUPAC name is 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]benzoic acid;4-[[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[(4S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 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]benzoic acid;4-[[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[(4S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid
• PubChem CID: 159971594
• Molecular Formula: C109H111Cl6N13O12
• Molecular Weight: 2007.88 g/mol
• Exact Mass: 2003.66
• IUPAC Name: 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]benzoic acid;4-[[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[(4S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(c2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@@H](C)CN(Cc2ccc(C(=O)O)cn2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C37H38Cl2N4O4.C36H37Cl2N5O4.C36H36Cl2N4O4/c1-20-16-27(17-21(2)33(20)39)47-15-7-8-28-29-13-14-30(38)32(31-23(4)40-41(6)24(31)5)34(29)43-22(3)18-42(36(44)35(28)43)19-25-9-11-26(12-10-25)37(45)46;1-19-14-26(15-20(2)32(19)38)47-13-7-8-27-28-11-12-29(37)31(30-22(4)40-41(6)23(30)5)33(28)43-21(3)17-42(35(44)34(27)43)18-25-10-9-24(16-39-25)36(45)46;1-19-16-26(17-20(2)32(19)38)46-15-7-8-27-28-13-14-29(37)31(30-22(4)39-40(6)23(30)5)33(28)41-18-21(3)42(35(43)34(27)41)25-11-9-24(10-12-25)36(44)45/h9-14,16-17,22H,7-8,15,18-19H2,1-6H3,(H,45,46);9-12,14-16,21H,7-8,13,17-18H2,1-6H3,(H,45,46);9-14,16-17,21H,7-8,15,18H2,1-6H3,(H,44,45)/t22-;2*21-/m101/s1
• InChIKey: OEPQAAMNTRYXCW-XGJPULBTSA-N
• XLogP: 24.75
• TPSA: 281.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2007.88
LogP ≤ 5	24.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of 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]benzoic acid;4-[[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[(4S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid (CID 159971594) is 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]benzoic acid;4-[[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[(4S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid.

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

The canonical SMILES for 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]benzoic acid;4-[[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[(4S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C[C@@H](C)N(c2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@@H](C)CN(Cc2ccc(C(=O)O)cn2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1Cl.

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

The InChIKey is OEPQAAMNTRYXCW-XGJPULBTSA-N. The full InChI is InChI=1S/C37H38Cl2N4O4.C36H37Cl2N5O4.C36H36Cl2N4O4/c1-20-16-27(17-21(2)33(20)39)47-15-7-8-28-29-13-14-30(38)32(31-23(4)40-41(6)24(31)5)34(29)43-22(3)18-42(36(44)35(28)43)19-25-9-11-26(12-10-25)37(45)46;1-19-14-26(15-20(2)32(19)38)47-13-7-8-27-28-11-12-29(37)31(30-22(4)40-41(6)23(30)5)33(28)43-21(3)17-42(35(44)34(27)43)18-25-10-9-24(16-39-25)36(45)46;1-19-16-26(17-20(2)32(19)38)46-15-7-8-27-28-13-14-29(37)31(30-22(4)39-40(6)23(30)5)33(28)41-18-21(3)42(35(43)34(27)41)25-11-9-24(10-12-25)36(44)45/h9-14,16-17,22H,7-8,15,18-19H2,1-6H3,(H,45,46);9-12,14-16,21H,7-8,13,17-18H2,1-6H3,(H,45,46);9-14,16-17,21H,7-8,15,18H2,1-6H3,(H,44,45)/t22-;2*21-/m101/s1.

What are the key properties of 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]benzoic acid;4-[[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[(4S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic 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]benzoic acid;4-[[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[(4S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 2007.88 g/mol, XLogP of 24.75, 26 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 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]benzoic acid;4-[[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid;6-[[(4S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 159971594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).