3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one

C22H26N3O+ — CID 7479750

IUPAC3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one
SMILESCc1ccc(/N=C2/C(=O)N(C[NH+]3CCC[C@@H](C)C3)c3ccccc32)cc1
InChIInChI=1S/C22H25N3O/c1-16-9-11-18(12-10-16)23-21-19-7-3-4-8-20(19)25(22(21)26)15-24-13-5-6-17(2)14-24/h3-4,7-12,17H,5-6,13-15H2,1-2H3/p+1/b23-21+/t17-/m1/s1
InChIKeyBEVHVSGZHFIYLQ-IJCFDHGGSA-O
MW348.47 g/mol
LogP2.73
Rot. Bonds3

About 3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one

3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one (PubChem CID 7479750) has the molecular formula C22H26N3O+ and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one.

Molecular Properties

Compound Name3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one
PubChem CID7479750
Molecular FormulaC22H26N3O+
Molecular Weight348.47 g/mol
Exact Mass348.21
IUPAC Name3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one
SMILESCc1ccc(/N=C2/C(=O)N(C[NH+]3CCC[C@@H](C)C3)c3ccccc32)cc1
InChIInChI=1S/C22H25N3O/c1-16-9-11-18(12-10-16)23-21-19-7-3-4-8-20(19)25(22(21)26)15-24-13-5-6-17(2)14-24/h3-4,7-12,17H,5-6,13-15H2,1-2H3/p+1/b23-21+/t17-/m1/s1
InChIKeyBEVHVSGZHFIYLQ-IJCFDHGGSA-O
XLogP2.73
TPSA37.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-3-(3,4-dimethylphenyl)iminoindol-2-one
CID 4174637
1-[[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-3-naphthalen-2-yliminoindol-2-one
CID 7272314
3-(3-chloro-4-fluorophenyl)imino-1-(piperidin-1-ium-1-ylmethyl)indol-2-one
CID 3264306
3-(4-methylphenyl)imino-1-(morpholin-4-ylmethyl)indol-2-one
CID 746190
3-(4-iodophenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
CID 92517755
3-(3,4-dimethylphenyl)imino-1-[[(3S)-3-methylpiperidin-1-yl]methyl]indol-2-one
CID 100816750
1-[(3-methylpiperidin-1-yl)methyl]-3-(4-phenoxyphenyl)iminoindol-2-one
CID 17368137
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-ethyl-3-phenyliminoindol-2-one
CID 23936952
1-(morpholin-4-ium-4-ylmethyl)-3-pyridin-3-yliminoindol-2-one
CID 3491852
3-(3-bromophenyl)imino-1-[(3-methylpiperidin-1-yl)methyl]indol-2-one
CID 17370095

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one?
The IUPAC name of 3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one (CID 7479750) is 3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one.
What is the SMILES notation for 3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one?
The canonical SMILES for 3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one is Cc1ccc(/N=C2/C(=O)N(C[NH+]3CCC[C@@H](C)C3)c3ccccc32)cc1.
What is the InChIKey of 3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one?
The InChIKey is BEVHVSGZHFIYLQ-IJCFDHGGSA-O. The full InChI is InChI=1S/C22H25N3O/c1-16-9-11-18(12-10-16)23-21-19-7-3-4-8-20(19)25(22(21)26)15-24-13-5-6-17(2)14-24/h3-4,7-12,17H,5-6,13-15H2,1-2H3/p+1/b23-21+/t17-/m1/s1.
What are the key properties of 3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one?
3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one has a molecular weight of 348.47 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)imino-1-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]indol-2-one is sourced from PubChem (CID 7479750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).