2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium

C23H31N2S+ — CID 58058208

IUPAC2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESC=CC1(C)/C(=C\C2=[N+](C)CCS2)N(CCC2CCCC2)c2ccccc21
InChIInChI=1S/C23H31N2S/c1-4-23(2)19-11-7-8-12-20(19)25(14-13-18-9-5-6-10-18)21(23)17-22-24(3)15-16-26-22/h4,7-8,11-12,17-18H,1,5-6,9-10,13-16H2,2-3H3/q+1
InChIKeyKDBUYJQMGNYTGU-UHFFFAOYSA-N
MW367.58 g/mol
LogP5.20
Rot. Bonds5

About 2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium

2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 58058208) has the molecular formula C23H31N2S+ and a molecular weight of 367.58 g/mol. Its IUPAC name is 2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium
PubChem CID58058208
Molecular FormulaC23H31N2S+
Molecular Weight367.58 g/mol
Exact Mass367.22
IUPAC Name2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium
SMILESC=CC1(C)/C(=C\C2=[N+](C)CCS2)N(CCC2CCCC2)c2ccccc21
InChIInChI=1S/C23H31N2S/c1-4-23(2)19-11-7-8-12-20(19)25(14-13-18-9-5-6-10-18)21(23)17-22-24(3)15-16-26-22/h4,7-8,11-12,17-18H,1,5-6,9-10,13-16H2,2-3H3/q+1
InChIKeyKDBUYJQMGNYTGU-UHFFFAOYSA-N
XLogP5.20
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The IUPAC name of 2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium (CID 58058208) is 2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium.
What is the SMILES notation for 2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The canonical SMILES for 2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium is C=CC1(C)/C(=C\C2=[N+](C)CCS2)N(CCC2CCCC2)c2ccccc21.
What is the InChIKey of 2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
The InChIKey is KDBUYJQMGNYTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N2S/c1-4-23(2)19-11-7-8-12-20(19)25(14-13-18-9-5-6-10-18)21(23)17-22-24(3)15-16-26-22/h4,7-8,11-12,17-18H,1,5-6,9-10,13-16H2,2-3H3/q+1.
What are the key properties of 2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium?
2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 367.58 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-(2-cyclopentylethyl)-3-ethenyl-3-methylindol-2-ylidene]methyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 58058208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).