3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one

C21H22BrN3O — CID 17370095

IUPAC3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one
SMILESCC1CCCN(CN2C(=O)/C(=N\c3cccc(Br)c3)c3ccccc32)C1
InChIInChI=1S/C21H22BrN3O/c1-15-6-5-11-24(13-15)14-25-19-10-3-2-9-18(19)20(21(25)26)23-17-8-4-7-16(22)12-17/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3/b23-20-
InChIKeyGDGXMKBCPSGSDE-ATJXCDBQSA-N
MW412.33 g/mol
LogP4.61
Rot. Bonds3

About 3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one

3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one (PubChem CID 17370095) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is 3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one.

Molecular Properties

Compound Name3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one
PubChem CID17370095
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one
SMILESCC1CCCN(CN2C(=O)/C(=N\c3cccc(Br)c3)c3ccccc32)C1
InChIInChI=1S/C21H22BrN3O/c1-15-6-5-11-24(13-15)14-25-19-10-3-2-9-18(19)20(21(25)26)23-17-8-4-7-16(22)12-17/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3/b23-20-
InChIKeyGDGXMKBCPSGSDE-ATJXCDBQSA-N
XLogP4.61
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
CID 100816750
3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
CID 92517755
1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one
CID 17368137
1-[(4-methylpiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 1041520
3-(3-bromophenyl)imino-1-(2-methylpropyl)indol-2-one
CID 23823532
3-(4-bromo-2,6-dimethylphenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 17368140
1-[(2,6-dimethylmorpholin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
CID 17386938
3-(3-chloro-4-fluorophenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 17385517
1-[(2-methylpiperidin-1-yl)methyl]-3-phenyliminoindol-2-one
CID 17380275
3-(4-methoxyphenyl)imino-1-[(4-methylpiperidin-1-yl)methyl]indol-2-one
CID 1250579
1-[[3-(3-bromo-4-methylphenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxamide
CID 17368139
ethyl 1-[[3-(4-bromophenyl)imino-2-oxoindol-1-yl]methyl]piperidine-4-carboxylate
CID 17380023

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one?
The IUPAC name of 3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one (CID 17370095) is 3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one.
What is the SMILES notation for 3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one?
The canonical SMILES for 3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one is CC1CCCN(CN2C(=O)/C(=N\c3cccc(Br)c3)c3ccccc32)C1.
What is the InChIKey of 3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one?
The InChIKey is GDGXMKBCPSGSDE-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-15-6-5-11-24(13-15)14-25-19-10-3-2-9-18(19)20(21(25)26)23-17-8-4-7-16(22)12-17/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3/b23-20-.
What are the key properties of 3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one?
3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one has a molecular weight of 412.33 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one is sourced from PubChem (CID 17370095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).