3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one

C23H27N3O — CID 100816750

IUPAC3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
SMILESCc1ccc(/N=C2\C(=O)N(CN3CCC[C@H](C)C3)c3ccccc32)cc1C
InChIInChI=1S/C23H27N3O/c1-16-7-6-12-25(14-16)15-26-21-9-5-4-8-20(21)22(23(26)27)24-19-11-10-17(2)18(3)13-19/h4-5,8-11,13,16H,6-7,12,14-15H2,1-3H3/b24-22-/t16-/m0/s1
InChIKeySWIJQIWLIYQYSS-DYYXWGBJSA-N
MW361.49 g/mol
LogP4.46
Rot. Bonds3

About 3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one

3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one (PubChem CID 100816750) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
PubChem CID100816750
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
SMILESCc1ccc(/N=C2\C(=O)N(CN3CCC[C@H](C)C3)c3ccccc32)cc1C
InChIInChI=1S/C23H27N3O/c1-16-7-6-12-25(14-16)15-26-21-9-5-4-8-20(21)22(23(26)27)24-19-11-10-17(2)18(3)13-19/h4-5,8-11,13,16H,6-7,12,14-15H2,1-3H3/b24-22-/t16-/m0/s1
InChIKeySWIJQIWLIYQYSS-DYYXWGBJSA-N
XLogP4.46
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one?
The IUPAC name of 3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one (CID 100816750) is 3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one is Cc1ccc(/N=C2\C(=O)N(CN3CCC[C@H](C)C3)c3ccccc32)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one?
The InChIKey is SWIJQIWLIYQYSS-DYYXWGBJSA-N. The full InChI is InChI=1S/C23H27N3O/c1-16-7-6-12-25(14-16)15-26-21-9-5-4-8-20(21)22(23(26)27)24-19-11-10-17(2)18(3)13-19/h4-5,8-11,13,16H,6-7,12,14-15H2,1-3H3/b24-22-/t16-/m0/s1.
What are the key properties of 3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one?
3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one has a molecular weight of 361.49 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one is sourced from PubChem (CID 100816750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).