4-[[4,8-dimethyl-1-oxo-11-[3-(3,4,5-trimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid

C40H46N4O4 — CID 163523730

About 4-[[4,8-dimethyl-1-oxo-11-[3-(3,4,5-trimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid

4-[[4,8-dimethyl-1-oxo-11-[3-(3,4,5-trimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid (PubChem CID 163523730) has the molecular formula C40H46N4O4 and a molecular weight of 646.83 g/mol. Its IUPAC name is 4-[[4,8-dimethyl-1-oxo-11-[3-(3,4,5-trimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4,8-dimethyl-1-oxo-11-[3-(3,4,5-trimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid
• PubChem CID: 163523730
• Molecular Formula: C40H46N4O4
• Molecular Weight: 646.83 g/mol
• Exact Mass: 646.35
• IUPAC Name: 4-[[4,8-dimethyl-1-oxo-11-[3-(3,4,5-trimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(C)ccc24)CC(C)CN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1C
• InChI: InChI=1S/C40H46N4O4/c1-23-20-43(22-30-12-14-31(15-13-30)40(46)47)39(45)38-33(10-9-17-48-32-18-25(3)27(5)26(4)19-32)34-16-11-24(2)35(37(34)44(38)21-23)36-28(6)41-42(8)29(36)7/h11-16,18-19,23H,9-10,17,20-22H2,1-8H3,(H,46,47)
• InChIKey: DMZDYLRZPQMEDR-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 89.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.83
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[4,8-dimethyl-1-oxo-11-[3-(3,4,5-trimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid?

The IUPAC name of 4-[[4,8-dimethyl-1-oxo-11-[3-(3,4,5-trimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid (CID 163523730) is 4-[[4,8-dimethyl-1-oxo-11-[3-(3,4,5-trimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4,8-dimethyl-1-oxo-11-[3-(3,4,5-trimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(C)ccc24)CC(C)CN(Cc2ccc(C(=O)O)cc2)C3=O)cc(C)c1C.

What is the InChIKey of 4-[[4,8-dimethyl-1-oxo-11-[3-(3,4,5-trimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid?

The InChIKey is DMZDYLRZPQMEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O4/c1-23-20-43(22-30-12-14-31(15-13-30)40(46)47)39(45)38-33(10-9-17-48-32-18-25(3)27(5)26(4)19-32)34-16-11-24(2)35(37(34)44(38)21-23)36-28(6)41-42(8)29(36)7/h11-16,18-19,23H,9-10,17,20-22H2,1-8H3,(H,46,47).

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

4-[[4,8-dimethyl-1-oxo-11-[3-(3,4,5-trimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid has a molecular weight of 646.83 g/mol, XLogP of 7.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4,8-dimethyl-1-oxo-11-[3-(3,4,5-trimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 163523730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).