4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one

C25H31N3O2 — CID 90702965

IUPAC4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCc1cccc2c1C(/C=N/c1ccc(OCCCCN3CCCCC3)cc1)C(=O)N2
InChIInChI=1S/C25H31N3O2/c1-19-8-7-9-23-24(19)22(25(29)27-23)18-26-20-10-12-21(13-11-20)30-17-6-5-16-28-14-3-2-4-15-28/h7-13,18,22H,2-6,14-17H2,1H3,(H,27,29)/b26-18+
InChIKeyVWNDCZDAGFABIF-NLRVBDNBSA-N
MW405.54 g/mol
LogP5.08
Rot. Bonds8

About 4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one

4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 90702965) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID90702965
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCc1cccc2c1C(/C=N/c1ccc(OCCCCN3CCCCC3)cc1)C(=O)N2
InChIInChI=1S/C25H31N3O2/c1-19-8-7-9-23-24(19)22(25(29)27-23)18-26-20-10-12-21(13-11-20)30-17-6-5-16-28-14-3-2-4-15-28/h7-13,18,22H,2-6,14-17H2,1H3,(H,27,29)/b26-18+
InChIKeyVWNDCZDAGFABIF-NLRVBDNBSA-N
XLogP5.08
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91542363
6-fluoro-3-[[4-(3-piperidin-1-ylpropoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90873924
4-methyl-3-[[4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90985544
2-[4-[(4-methyl-2-oxo-1,3-dihydroindol-3-yl)methylideneamino]phenyl]acetic acid
CID 91536921
4-methyl-3-[[3-methyl-4-(2-morpholin-4-ylethylamino)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91616986
2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 90838450
1-[6-(2,6-dimethylphenoxy)hexyl]piperidine
CID 2304722
1-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydropyrrolo[3,2-f]quinolin-2-one
CID 90784526
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
1-[5-(2,3-dimethylphenoxy)pentyl]piperidine
CID 2057431
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 90702965) is 4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one is Cc1cccc2c1C(/C=N/c1ccc(OCCCCN3CCCCC3)cc1)C(=O)N2.
What is the InChIKey of 4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is VWNDCZDAGFABIF-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-19-8-7-9-23-24(19)22(25(29)27-23)18-26-20-10-12-21(13-11-20)30-17-6-5-16-28-14-3-2-4-15-28/h7-13,18,22H,2-6,14-17H2,1H3,(H,27,29)/b26-18+.
What are the key properties of 4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one?
4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 405.54 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 90702965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).