3-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid

C41H46ClN5O4 — CID 118406887

About 3-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid

3-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid (PubChem CID 118406887) has the molecular formula C41H46ClN5O4 and a molecular weight of 708.30 g/mol. Its IUPAC name is 3-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

• Compound Name: 3-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid
• PubChem CID: 118406887
• Molecular Formula: C41H46ClN5O4
• Molecular Weight: 708.30 g/mol
• Exact Mass: 707.32
• IUPAC Name: 3-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid
• SMILES: Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCCN(Cc2cc(C(=O)O)cc(N4CCCC4)c2)C3=O)cc(C)c1Cl
• InChI: InChI=1S/C41H46ClN5O4/c1-25-19-32(20-26(2)37(25)42)51-18-9-13-34-33-11-8-12-35(36-27(3)43-44(5)28(36)4)38(33)47-17-10-16-46(40(48)39(34)47)24-29-21-30(41(49)50)23-31(22-29)45-14-6-7-15-45/h8,11-12,19-23H,6-7,9-10,13-18,24H2,1-5H3,(H,49,50)
• InChIKey: SPZPDSIOSXKWNM-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 92.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.30
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid?

The IUPAC name of 3-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid (CID 118406887) is 3-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid.

What is the SMILES notation for 3-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid?

The canonical SMILES for 3-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)cccc24)CCCN(Cc2cc(C(=O)O)cc(N4CCCC4)c2)C3=O)cc(C)c1Cl.

What is the InChIKey of 3-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid?

The InChIKey is SPZPDSIOSXKWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClN5O4/c1-25-19-32(20-26(2)37(25)42)51-18-9-13-34-33-11-8-12-35(36-27(3)43-44(5)28(36)4)38(33)47-17-10-16-46(40(48)39(34)47)24-29-21-30(41(49)50)23-31(22-29)45-14-6-7-15-45/h8,11-12,19-23H,6-7,9-10,13-18,24H2,1-5H3,(H,49,50).

What are the key properties of 3-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid?

3-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid has a molecular weight of 708.30 g/mol, XLogP of 8.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[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]methyl]-5-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 118406887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).