1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile

C27H22ClN3O — CID 10252660

IUPAC1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile
SMILESN#CC1=C(c2ccc(CN3CCN(c4ccccc4Cl)CC3)cc2)c2ccccc2C1=O
InChIInChI=1S/C27H22ClN3O/c28-24-7-3-4-8-25(24)31-15-13-30(14-16-31)18-19-9-11-20(12-10-19)26-21-5-1-2-6-22(21)27(32)23(26)17-29/h1-12H,13-16,18H2
InChIKeySGTDTCICMXYKGL-UHFFFAOYSA-N
MW439.95 g/mol
LogP5.18
Rot. Bonds4

About 1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile

1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile (PubChem CID 10252660) has the molecular formula C27H22ClN3O and a molecular weight of 439.95 g/mol. Its IUPAC name is 1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile.

Molecular Properties

Compound Name1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile
PubChem CID10252660
Molecular FormulaC27H22ClN3O
Molecular Weight439.95 g/mol
Exact Mass439.15
IUPAC Name1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile
SMILESN#CC1=C(c2ccc(CN3CCN(c4ccccc4Cl)CC3)cc2)c2ccccc2C1=O
InChIInChI=1S/C27H22ClN3O/c28-24-7-3-4-8-25(24)31-15-13-30(14-16-31)18-19-9-11-20(12-10-19)26-21-5-1-2-6-22(21)27(32)23(26)17-29/h1-12H,13-16,18H2
InChIKeySGTDTCICMXYKGL-UHFFFAOYSA-N
XLogP5.18
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.95
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dihydro-2H-quinolin-1-ylmethyl)phenyl]-3-oxoindene-2-carbonitrile
CID 10248954
2-[4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 25343963
4-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32717171
2-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione;hydrochloride
CID 3088491
N-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 23826694
7-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 15431691
4-[4-(2-chlorophenyl)piperazin-1-yl]butanenitrile
CID 43086163
2-[4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenyl]acetonitrile
CID 94722706
2-[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]benzonitrile
CID 31262539
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
2-[4-[[4-(2-chlorophenyl)phenyl]methyl]piperazin-1-yl]ethanol
CID 18798287
2-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
CID 10498094

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile?
The IUPAC name of 1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile (CID 10252660) is 1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile.
What is the SMILES notation for 1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile?
The canonical SMILES for 1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile is N#CC1=C(c2ccc(CN3CCN(c4ccccc4Cl)CC3)cc2)c2ccccc2C1=O.
What is the InChIKey of 1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile?
The InChIKey is SGTDTCICMXYKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O/c28-24-7-3-4-8-25(24)31-15-13-30(14-16-31)18-19-9-11-20(12-10-19)26-21-5-1-2-6-22(21)27(32)23(26)17-29/h1-12H,13-16,18H2.
What are the key properties of 1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile?
1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile has a molecular weight of 439.95 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]phenyl]-3-oxoindene-2-carbonitrile is sourced from PubChem (CID 10252660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).