8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

C29H32Cl2N4O2 — CID 118394589

IUPAC8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCNC3=O)cc(C)c1Cl
InChIInChI=1S/C29H32Cl2N4O2/c1-16-14-20(15-17(2)26(16)31)37-13-6-8-21-22-9-10-23(30)25(24-18(3)33-34(5)19(24)4)27(22)35-12-7-11-32-29(36)28(21)35/h9-10,14-15H,6-8,11-13H2,1-5H3,(H,32,36)
InChIKeyVAWQUIBIKZPMNL-UHFFFAOYSA-N
MW539.51 g/mol
LogP6.73
Rot. Bonds6

About 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (PubChem CID 118394589) has the molecular formula C29H32Cl2N4O2 and a molecular weight of 539.51 g/mol. Its IUPAC name is 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.

Molecular Properties

Compound Name8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
PubChem CID118394589
Molecular FormulaC29H32Cl2N4O2
Molecular Weight539.51 g/mol
Exact Mass538.19
IUPAC Name8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one
SMILESCc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCNC3=O)cc(C)c1Cl
InChIInChI=1S/C29H32Cl2N4O2/c1-16-14-20(15-17(2)26(16)31)37-13-6-8-21-22-9-10-23(30)25(24-18(3)33-34(5)19(24)4)27(22)35-12-7-11-32-29(36)28(21)35/h9-10,14-15H,6-8,11-13H2,1-5H3,(H,32,36)
InChIKeyVAWQUIBIKZPMNL-UHFFFAOYSA-N
XLogP6.73
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The IUPAC name of 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one (CID 118394589) is 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one.
What is the SMILES notation for 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The canonical SMILES for 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCNC3=O)cc(C)c1Cl.
What is the InChIKey of 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
The InChIKey is VAWQUIBIKZPMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N4O2/c1-16-14-20(15-17(2)26(16)31)37-13-6-8-21-22-9-10-23(30)25(24-18(3)33-34(5)19(24)4)27(22)35-12-7-11-32-29(36)28(21)35/h9-10,14-15H,6-8,11-13H2,1-5H3,(H,32,36).
What are the key properties of 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one?
8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one has a molecular weight of 539.51 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one is sourced from PubChem (CID 118394589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).