1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one

C28H28ClN3O — CID 1077253

IUPAC1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
SMILESCc1ccc(/N=C2\C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C28H28ClN3O/c1-20-11-12-23(18-25(20)29)30-27-24-9-5-6-10-26(24)32(28(27)33)19-31-15-13-22(14-16-31)17-21-7-3-2-4-8-21/h2-12,18,22H,13-17,19H2,1H3/b30-27-
InChIKeyMTUSXTQPPPJMIA-IKPAITLHSA-N
MW458.01 g/mol
LogP6.03
Rot. Bonds5

About 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one

1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one (PubChem CID 1077253) has the molecular formula C28H28ClN3O and a molecular weight of 458.01 g/mol. Its IUPAC name is 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one.

Molecular Properties

Compound Name1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
PubChem CID1077253
Molecular FormulaC28H28ClN3O
Molecular Weight458.01 g/mol
Exact Mass457.19
IUPAC Name1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one
SMILESCc1ccc(/N=C2\C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)cc1Cl
InChIInChI=1S/C28H28ClN3O/c1-20-11-12-23(18-25(20)29)30-27-24-9-5-6-10-26(24)32(28(27)33)19-31-15-13-22(14-16-31)17-21-7-3-2-4-8-21/h2-12,18,22H,13-17,19H2,1H3/b30-27-
InChIKeyMTUSXTQPPPJMIA-IKPAITLHSA-N
XLogP6.03
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 56.03
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 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one?
The IUPAC name of 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one (CID 1077253) is 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one.
What is the SMILES notation for 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one?
The canonical SMILES for 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one is Cc1ccc(/N=C2\C(=O)N(CN3CCC(Cc4ccccc4)CC3)c3ccccc32)cc1Cl.
What is the InChIKey of 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one?
The InChIKey is MTUSXTQPPPJMIA-IKPAITLHSA-N. The full InChI is InChI=1S/C28H28ClN3O/c1-20-11-12-23(18-25(20)29)30-27-24-9-5-6-10-26(24)32(28(27)33)19-31-15-13-22(14-16-31)17-21-7-3-2-4-8-21/h2-12,18,22H,13-17,19H2,1H3/b30-27-.
What are the key properties of 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one?
1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one has a molecular weight of 458.01 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-benzylpiperidin-1-yl)methyl]-3-(3-chloro-4-methylphenyl)iminoindol-2-one is sourced from PubChem (CID 1077253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).