4-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid

C77H79Cl4N9O11S — CID 161477330

About 4-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid

4-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid (PubChem CID 161477330) has the molecular formula C77H79Cl4N9O11S and a molecular weight of 1480.41 g/mol. Its IUPAC name is 4-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid.

Molecular Properties

• Compound Name: 4-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
• PubChem CID: 161477330
• Molecular Formula: C77H79Cl4N9O11S
• Molecular Weight: 1480.41 g/mol
• Exact Mass: 1477.44
• IUPAC Name: 4-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2OCCO4)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)NS(=O)(=O)C4CC4)cc2)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C39H41Cl2N5O5S.C38H38Cl2N4O6/c1-22-20-28(21-23(2)35(22)41)51-19-6-8-30-31-15-16-32(40)34(33-24(3)42-44(5)25(33)4)36(31)46-18-7-17-45(39(48)37(30)46)27-11-9-26(10-12-27)38(47)43-52(49,50)29-13-14-29;1-20-16-25(17-21(2)33(20)40)48-13-6-8-26-27-9-10-28(39)32(31-22(3)41-42(5)23(31)4)34(27)44-12-7-11-43(37(45)35(26)44)29-18-24(38(46)47)19-30-36(29)50-15-14-49-30/h9-12,15-16,20-21,29H,6-8,13-14,17-19H2,1-5H3,(H,43,47);9-10,16-19H,6-8,11-15H2,1-5H3,(H,46,47)
• InChIKey: WDWRMDCGFJZSBU-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 223.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.41
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?

The IUPAC name of 4-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid (CID 161477330) is 4-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid.

What is the SMILES notation for 4-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?

The canonical SMILES for 4-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2OCCO4)C3=O)cc(C)c1Cl.Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2ccc(C(=O)NS(=O)(=O)C4CC4)cc2)C3=O)cc(C)c1Cl.

What is the InChIKey of 4-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?

The InChIKey is WDWRMDCGFJZSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41Cl2N5O5S.C38H38Cl2N4O6/c1-22-20-28(21-23(2)35(22)41)51-19-6-8-30-31-15-16-32(40)34(33-24(3)42-44(5)25(33)4)36(31)46-18-7-17-45(39(48)37(30)46)27-11-9-26(10-12-27)38(47)43-52(49,50)29-13-14-29;1-20-16-25(17-21(2)33(20)40)48-13-6-8-26-27-9-10-28(39)32(31-22(3)41-42(5)23(31)4)34(27)44-12-7-11-43(37(45)35(26)44)29-18-24(38(46)47)19-30-36(29)50-15-14-49-30/h9-12,15-16,20-21,29H,6-8,13-14,17-19H2,1-5H3,(H,43,47);9-10,16-19H,6-8,11-15H2,1-5H3,(H,46,47).

What are the key properties of 4-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid?

4-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid has a molecular weight of 1480.41 g/mol, XLogP of 15.98, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]-N-cyclopropylsulfonylbenzamide;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]-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid is sourced from PubChem (CID 161477330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).