2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one

C23H24ClN3O2 — CID 135417388

IUPAC2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one
SMILESO=C1C(/C=N/CCCN2CCN(c3ccc(Cl)cc3)CC2)=C(O)c2ccccc21
InChIInChI=1S/C23H24ClN3O2/c24-17-6-8-18(9-7-17)27-14-12-26(13-15-27)11-3-10-25-16-21-22(28)19-4-1-2-5-20(19)23(21)29/h1-2,4-9,16,28H,3,10-15H2/b25-16+
InChIKeySFRCJHDVFYJWEE-PCLIKHOPSA-N
MW409.92 g/mol
LogP4.09
Rot. Bonds6

About 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one

2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one (PubChem CID 135417388) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one
PubChem CID135417388
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one
SMILESO=C1C(/C=N/CCCN2CCN(c3ccc(Cl)cc3)CC2)=C(O)c2ccccc21
InChIInChI=1S/C23H24ClN3O2/c24-17-6-8-18(9-7-17)27-14-12-26(13-15-27)11-3-10-25-16-21-22(28)19-4-1-2-5-20(19)23(21)29/h1-2,4-9,16,28H,3,10-15H2/b25-16+
InChIKeySFRCJHDVFYJWEE-PCLIKHOPSA-N
XLogP4.09
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one (CID 135417388) is 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one is O=C1C(/C=N/CCCN2CCN(c3ccc(Cl)cc3)CC2)=C(O)c2ccccc21.
What is the InChIKey of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one?
The InChIKey is SFRCJHDVFYJWEE-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c24-17-6-8-18(9-7-17)27-14-12-26(13-15-27)11-3-10-25-16-21-22(28)19-4-1-2-5-20(19)23(21)29/h1-2,4-9,16,28H,3,10-15H2/b25-16+.
What are the key properties of 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one?
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one has a molecular weight of 409.92 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyliminomethyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135417388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).