1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one

C22H24BrN3O2 — CID 17370527

IUPAC1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one
SMILESCOc1ccc(/N=C2\C(=O)N(CN3CCCCCC3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C22H24BrN3O2/c1-28-18-9-7-17(8-10-18)24-21-19-14-16(23)6-11-20(19)26(22(21)27)15-25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3/b24-21-
InChIKeyRUNRQMDUOTZADI-FLFQWRMESA-N
MW442.36 g/mol
LogP4.76
Rot. Bonds4

About 1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one

1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one (PubChem CID 17370527) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is 1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one.

Molecular Properties

Compound Name1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one
PubChem CID17370527
Molecular FormulaC22H24BrN3O2
Molecular Weight442.36 g/mol
Exact Mass441.11
IUPAC Name1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one
SMILESCOc1ccc(/N=C2\C(=O)N(CN3CCCCCC3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C22H24BrN3O2/c1-28-18-9-7-17(8-10-18)24-21-19-14-16(23)6-11-20(19)26(22(21)27)15-25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3/b24-21-
InChIKeyRUNRQMDUOTZADI-FLFQWRMESA-N
XLogP4.76
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one?
The IUPAC name of 1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one (CID 17370527) is 1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one.
What is the SMILES notation for 1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one?
The canonical SMILES for 1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one is COc1ccc(/N=C2\C(=O)N(CN3CCCCCC3)c3ccc(Br)cc32)cc1.
What is the InChIKey of 1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one?
The InChIKey is RUNRQMDUOTZADI-FLFQWRMESA-N. The full InChI is InChI=1S/C22H24BrN3O2/c1-28-18-9-7-17(8-10-18)24-21-19-14-16(23)6-11-20(19)26(22(21)27)15-25-12-4-2-3-5-13-25/h6-11,14H,2-5,12-13,15H2,1H3/b24-21-.
What are the key properties of 1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one?
1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one has a molecular weight of 442.36 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-ylmethyl)-5-bromo-3-(4-methoxyphenyl)iminoindol-2-one is sourced from PubChem (CID 17370527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).