2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one

C30H32ClN2O3+ — CID 176732475

IUPAC2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(=Cc1ccc(N3CC[N+](C)(Cc4ccccc4Cl)CC3)cc1)C2
InChIInChI=1S/C30H32ClN2O3/c1-33(20-22-6-4-5-7-27(22)31)14-12-32(13-15-33)25-10-8-21(9-11-25)16-24-17-23-18-28(35-2)29(36-3)19-26(23)30(24)34/h4-11,16,18-19H,12-15,17,20H2,1-3H3/q+1
InChIKeyGBKGLHSRAMRDHC-UHFFFAOYSA-N
MW504.05 g/mol
LogP5.65
Rot. Bonds6

About 2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one

2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one (PubChem CID 176732475) has the molecular formula C30H32ClN2O3+ and a molecular weight of 504.05 g/mol. Its IUPAC name is 2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
PubChem CID176732475
Molecular FormulaC30H32ClN2O3+
Molecular Weight504.05 g/mol
Exact Mass503.21
IUPAC Name2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(=Cc1ccc(N3CC[N+](C)(Cc4ccccc4Cl)CC3)cc1)C2
InChIInChI=1S/C30H32ClN2O3/c1-33(20-22-6-4-5-7-27(22)31)14-12-32(13-15-33)25-10-8-21(9-11-25)16-24-17-23-18-28(35-2)29(36-3)19-26(23)30(24)34/h4-11,16,18-19H,12-15,17,20H2,1-3H3/q+1
InChIKeyGBKGLHSRAMRDHC-UHFFFAOYSA-N
XLogP5.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.05
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of 2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one (CID 176732475) is 2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for 2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for 2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)C(=Cc1ccc(N3CC[N+](C)(Cc4ccccc4Cl)CC3)cc1)C2.
What is the InChIKey of 2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is GBKGLHSRAMRDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN2O3/c1-33(20-22-6-4-5-7-27(22)31)14-12-32(13-15-33)25-10-8-21(9-11-25)16-24-17-23-18-28(35-2)29(36-3)19-26(23)30(24)34/h4-11,16,18-19H,12-15,17,20H2,1-3H3/q+1.
What are the key properties of 2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one?
2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 504.05 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[(2-chlorophenyl)methyl]-4-methylpiperazin-4-ium-1-yl]phenyl]methylidene]-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 176732475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).