3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid

C114H119Cl7N14O13 — CID 159916088

About 3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid

3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 159916088) has the molecular formula C114H119Cl7N14O13 and a molecular weight of 2141.46 g/mol. Its IUPAC name is 3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid
• PubChem CID: 159916088
• Molecular Formula: C114H119Cl7N14O13
• Molecular Weight: 2141.46 g/mol
• Exact Mass: 2136.69
• IUPAC Name: 3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc(N4CCN(C)CC4)c2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(CO)cc(C(=O)O)c2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(Cl)cc(C(=O)O)c2)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C41H46Cl2N6O4.C37H38Cl2N4O5.C36H35Cl3N4O4/c1-24-19-31(20-25(2)37(24)43)53-18-7-9-32-33-10-11-34(42)36(35-26(3)44-46(6)27(35)4)38(33)49-13-8-12-48(40(50)39(32)49)30-22-28(41(51)52)21-29(23-30)47-16-14-45(5)15-17-47;1-20-14-27(15-21(2)33(20)39)48-13-6-8-28-29-9-10-30(38)32(31-22(3)40-41(5)23(31)4)34(29)43-12-7-11-42(36(45)35(28)43)26-17-24(19-44)16-25(18-26)37(46)47;1-19-14-26(15-20(2)32(19)39)47-13-6-8-27-28-9-10-29(38)31(30-21(3)40-41(5)22(30)4)33(28)43-12-7-11-42(35(44)34(27)43)25-17-23(36(45)46)16-24(37)18-25/h10-11,19-23H,7-9,12-18H2,1-6H3,(H,51,52);9-10,14-18,44H,6-8,11-13,19H2,1-5H3,(H,46,47);9-10,14-18H,6-8,11-13H2,1-5H3,(H,45,46)
• InChIKey: NXUKJDQYOXUEPX-UHFFFAOYSA-N
• XLogP: 24.93
• TPSA: 295.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2141.46
LogP ≤ 5	24.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

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 3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid?

The IUPAC name of 3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid (CID 159916088) is 3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid.

What is the SMILES notation for 3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid?

The canonical SMILES for 3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc(N4CCN(C)CC4)c2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(CO)cc(C(=O)O)c2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(Cl)cc(C(=O)O)c2)C3=O)cc(C)c1Cl.

What is the InChIKey of 3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid?

The InChIKey is NXUKJDQYOXUEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46Cl2N6O4.C37H38Cl2N4O5.C36H35Cl3N4O4/c1-24-19-31(20-25(2)37(24)43)53-18-7-9-32-33-10-11-34(42)36(35-26(3)44-46(6)27(35)4)38(33)49-13-8-12-48(40(50)39(32)49)30-22-28(41(51)52)21-29(23-30)47-16-14-45(5)15-17-47;1-20-14-27(15-21(2)33(20)39)48-13-6-8-28-29-9-10-30(38)32(31-22(3)40-41(5)23(31)4)34(29)43-12-7-11-42(36(45)35(28)43)26-17-24(19-44)16-25(18-26)37(46)47;1-19-14-26(15-20(2)32(19)39)47-13-6-8-27-28-9-10-29(38)31(30-21(3)40-41(5)22(30)4)33(28)43-12-7-11-42(35(44)34(27)43)25-17-23(36(45)46)16-24(37)18-25/h10-11,19-23H,7-9,12-18H2,1-6H3,(H,51,52);9-10,14-18,44H,6-8,11-13,19H2,1-5H3,(H,46,47);9-10,14-18H,6-8,11-13H2,1-5H3,(H,45,46).

What are the key properties of 3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid?

3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 2141.46 g/mol, XLogP of 24.93, 26 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(hydroxymethyl)benzoic acid;3-[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]-5-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 159916088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).