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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]benzoic acid

C117H126Cl6FN15O12 — CID 158562645

About 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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]benzoic acid (PubChem CID 158562645) has the molecular formula C117H126Cl6FN15O12 and a molecular weight of 2166.10 g/mol. Its IUPAC name is 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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]benzoic acid.

Molecular Properties

• Compound Name: 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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]benzoic acid
• PubChem CID: 158562645
• Molecular Formula: C117H126Cl6FN15O12
• Molecular Weight: 2166.10 g/mol
• Exact Mass: 2161.78
• IUPAC Name: 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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]benzoic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(CN(C)C)cc(C(=O)O)c2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(CN4CCN(C)CC4)cc(C(=O)O)c2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(F)cc(C(=O)O)c2)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C42H48Cl2N6O4.C39H43Cl2N5O4.C36H35Cl2FN4O4/c1-25-19-32(20-26(2)38(25)44)54-18-7-9-33-34-10-11-35(43)37(36-27(3)45-47(6)28(36)4)39(34)50-13-8-12-49(41(51)40(33)50)31-22-29(21-30(23-31)42(52)53)24-48-16-14-46(5)15-17-48;1-22-16-29(17-23(2)35(22)41)50-15-8-10-30-31-11-12-32(40)34(33-24(3)42-44(7)25(33)4)36(31)46-14-9-13-45(38(47)37(30)46)28-19-26(21-43(5)6)18-27(20-28)39(48)49;1-19-14-26(15-20(2)32(19)38)47-13-6-8-27-28-9-10-29(37)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(39)18-25/h10-11,19-23H,7-9,12-18,24H2,1-6H3,(H,52,53);11-12,16-20H,8-10,13-15,21H2,1-7H3,(H,48,49);9-10,14-18H,6-8,11-13H2,1-5H3,(H,45,46)
• InChIKey: HRBNUCFTYNGLTC-UHFFFAOYSA-N
• XLogP: 24.98
• TPSA: 278.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2166.10
LogP ≤ 5	24.98
H-Bond Donors ≤ 5	3
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-[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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]benzoic acid?

The IUPAC name of 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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]benzoic acid (CID 158562645) is 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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]benzoic acid.

What is the SMILES notation for 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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]benzoic acid?

The canonical SMILES for 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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]benzoic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(CN(C)C)cc(C(=O)O)c2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(CN4CCN(C)CC4)cc(C(=O)O)c2)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(F)cc(C(=O)O)c2)C3=O)cc(C)c1Cl.

What is the InChIKey of 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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]benzoic acid?

The InChIKey is HRBNUCFTYNGLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48Cl2N6O4.C39H43Cl2N5O4.C36H35Cl2FN4O4/c1-25-19-32(20-26(2)38(25)44)54-18-7-9-33-34-10-11-35(43)37(36-27(3)45-47(6)28(36)4)39(34)50-13-8-12-49(41(51)40(33)50)31-22-29(21-30(23-31)42(52)53)24-48-16-14-46(5)15-17-48;1-22-16-29(17-23(2)35(22)41)50-15-8-10-30-31-11-12-32(40)34(33-24(3)42-44(7)25(33)4)36(31)46-14-9-13-45(38(47)37(30)46)28-19-26(21-43(5)6)18-27(20-28)39(48)49;1-19-14-26(15-20(2)32(19)38)47-13-6-8-27-28-9-10-29(37)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(39)18-25/h10-11,19-23H,7-9,12-18,24H2,1-6H3,(H,52,53);11-12,16-20H,8-10,13-15,21H2,1-7H3,(H,48,49);9-10,14-18H,6-8,11-13H2,1-5H3,(H,45,46).

What are the key properties of 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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]benzoic acid has a molecular weight of 2166.10 g/mol, XLogP of 24.98, 28 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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-[(dimethylamino)methyl]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-fluorobenzoic 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)methyl]benzoic acid is sourced from PubChem (CID 158562645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).