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

C21H27N3S2 — CID 11811117

IUPAC(2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile
SMILESCC[C@H]1[C@@H](c2c(C3SCCCS3)[nH]c3ccccc23)CCN(C)[C@@H]1C#N
InChIInChI=1S/C21H27N3S2/c1-3-14-15(9-10-24(2)18(14)13-22)19-16-7-4-5-8-17(16)23-20(19)21-25-11-6-12-26-21/h4-5,7-8,14-15,18,21,23H,3,6,9-12H2,1-2H3/t14-,15-,18+/m0/s1
InChIKeyZKPHIUDMBXGOOL-RLFYNMQTSA-N
MW385.60 g/mol
LogP5.37
Rot. Bonds3

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

(2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile (PubChem CID 11811117) has the molecular formula C21H27N3S2 and a molecular weight of 385.60 g/mol. Its IUPAC name is (2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile
PubChem CID11811117
Molecular FormulaC21H27N3S2
Molecular Weight385.60 g/mol
Exact Mass385.16
IUPAC Name(2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile
SMILESCC[C@H]1[C@@H](c2c(C3SCCCS3)[nH]c3ccccc23)CCN(C)[C@@H]1C#N
InChIInChI=1S/C21H27N3S2/c1-3-14-15(9-10-24(2)18(14)13-22)19-16-7-4-5-8-17(16)23-20(19)21-25-11-6-12-26-21/h4-5,7-8,14-15,18,21,23H,3,6,9-12H2,1-2H3/t14-,15-,18+/m0/s1
InChIKeyZKPHIUDMBXGOOL-RLFYNMQTSA-N
XLogP5.37
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 ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-3-ethyl-4-[2-(1H-indol-2-yl)-1,3-dithian-2-yl]-1-methylpiperidine-2-carbonitrile
CID 11047290
(1S,12R,16S)-16-ethyl-15-methyl-11-methylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 3034419
7-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carbonitrile
CID 70531608
(1'R,12'S)-15'-benzyl-16'-ethylspiro[1,3-dithiane-2,11'-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene]
CID 15286848
2-methyl-3-(1-methylpyrrolidin-2-yl)-1H-indole
CID 29442
1-cyclobutyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 141010489
(1R,12S,16S)-16-ethyl-11-methylidene-9,15-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-14-one
CID 71658375
3-ethyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 10511740
(1R,12S)-16-ethyl-15-methyl-11-methylidene-15-oxido-9-aza-15-azoniatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 21123692
2-[(1R,3S,12bR)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]acetonitrile
CID 11044585
2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethanamine
CID 3056088
2-[2-(dimethylamino)ethyl]-3-ethyl-1-methylidene-2,3,4,9-tetrahydrocarbazole-4-carbonitrile
CID 610036

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile?
The IUPAC name of (2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile (CID 11811117) is (2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile.
What is the SMILES notation for (2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile?
The canonical SMILES for (2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile is CC[C@H]1[C@@H](c2c(C3SCCCS3)[nH]c3ccccc23)CCN(C)[C@@H]1C#N.
What is the InChIKey of (2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile?
The InChIKey is ZKPHIUDMBXGOOL-RLFYNMQTSA-N. The full InChI is InChI=1S/C21H27N3S2/c1-3-14-15(9-10-24(2)18(14)13-22)19-16-7-4-5-8-17(16)23-20(19)21-25-11-6-12-26-21/h4-5,7-8,14-15,18,21,23H,3,6,9-12H2,1-2H3/t14-,15-,18+/m0/s1.
What are the key properties of (2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile?
(2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile has a molecular weight of 385.60 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-[2-(1,3-dithian-2-yl)-1H-indol-3-yl]-3-ethyl-1-methylpiperidine-2-carbonitrile is sourced from PubChem (CID 11811117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).