(2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile

C24H28N4O2S — CID 66852277

IUPAC(2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile
SMILESCC(C)c1ccc(S(=O)(=O)n2cc([C@H](C#N)N3CCN(C)CC3)c3ccccc32)cc1
InChIInChI=1S/C24H28N4O2S/c1-18(2)19-8-10-20(11-9-19)31(29,30)28-17-22(21-6-4-5-7-23(21)28)24(16-25)27-14-12-26(3)13-15-27/h4-11,17-18,24H,12-15H2,1-3H3/t24-/m0/s1
InChIKeyGKJFEJXFQPSRMV-DEOSSOPVSA-N
MW436.58 g/mol
LogP3.81
Rot. Bonds5

About (2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile

(2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile (PubChem CID 66852277) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is (2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile.

Molecular Properties

Compound Name(2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile
PubChem CID66852277
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC Name(2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile
SMILESCC(C)c1ccc(S(=O)(=O)n2cc([C@H](C#N)N3CCN(C)CC3)c3ccccc32)cc1
InChIInChI=1S/C24H28N4O2S/c1-18(2)19-8-10-20(11-9-19)31(29,30)28-17-22(21-6-4-5-7-23(21)28)24(16-25)27-14-12-26(3)13-15-27/h4-11,17-18,24H,12-15H2,1-3H3/t24-/m0/s1
InChIKeyGKJFEJXFQPSRMV-DEOSSOPVSA-N
XLogP3.81
TPSA69.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile?
The IUPAC name of (2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile (CID 66852277) is (2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile.
What is the SMILES notation for (2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile?
The canonical SMILES for (2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile is CC(C)c1ccc(S(=O)(=O)n2cc([C@H](C#N)N3CCN(C)CC3)c3ccccc32)cc1.
What is the InChIKey of (2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile?
The InChIKey is GKJFEJXFQPSRMV-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-18(2)19-8-10-20(11-9-19)31(29,30)28-17-22(21-6-4-5-7-23(21)28)24(16-25)27-14-12-26(3)13-15-27/h4-11,17-18,24H,12-15H2,1-3H3/t24-/m0/s1.
What are the key properties of (2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile?
(2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile has a molecular weight of 436.58 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)sulfonylindol-3-yl]acetonitrile is sourced from PubChem (CID 66852277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).