(2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile

C21H27N3S2 — CID 11047290

IUPAC(2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile
SMILESCCC1[C@H](C2(c3cc4ccccc4[nH]3)SCCCS2)CCN(C)[C@H]1C#N
InChIInChI=1S/C21H27N3S2/c1-3-16-17(9-10-24(2)19(16)14-22)21(25-11-6-12-26-21)20-13-15-7-4-5-8-18(15)23-20/h4-5,7-8,13,16-17,19,23H,3,6,9-12H2,1-2H3/t16?,17-,19+/m1/s1
InChIKeyNWEWHSMUIHRUQL-QIONWKSUSA-N
MW385.60 g/mol
LogP5.06
Rot. Bonds3

About (2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile

(2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile (PubChem CID 11047290) has the molecular formula C21H27N3S2 and a molecular weight of 385.60 g/mol. Its IUPAC name is (2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile
PubChem CID11047290
Molecular FormulaC21H27N3S2
Molecular Weight385.60 g/mol
Exact Mass385.16
IUPAC Name(2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile
SMILESCCC1[C@H](C2(c3cc4ccccc4[nH]3)SCCCS2)CCN(C)[C@H]1C#N
InChIInChI=1S/C21H27N3S2/c1-3-16-17(9-10-24(2)19(16)14-22)21(25-11-6-12-26-21)20-13-15-7-4-5-8-18(15)23-20/h4-5,7-8,13,16-17,19,23H,3,6,9-12H2,1-2H3/t16?,17-,19+/m1/s1
InChIKeyNWEWHSMUIHRUQL-QIONWKSUSA-N
XLogP5.06
TPSA42.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile?
The IUPAC name of (2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile (CID 11047290) is (2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile.
What is the SMILES notation for (2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile?
The canonical SMILES for (2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile is CCC1[C@H](C2(c3cc4ccccc4[nH]3)SCCCS2)CCN(C)[C@H]1C#N.
What is the InChIKey of (2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile?
The InChIKey is NWEWHSMUIHRUQL-QIONWKSUSA-N. The full InChI is InChI=1S/C21H27N3S2/c1-3-16-17(9-10-24(2)19(16)14-22)21(25-11-6-12-26-21)20-13-15-7-4-5-8-18(15)23-20/h4-5,7-8,13,16-17,19,23H,3,6,9-12H2,1-2H3/t16?,17-,19+/m1/s1.
What are the key properties of (2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile?
(2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile has a molecular weight of 385.60 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile is sourced from PubChem (CID 11047290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).