3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide

C25H28N4OS — CID 121453184

IUPAC3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide
SMILESCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(N=C=S)cc12
InChIInChI=1S/C25H28N4OS/c1-2-21-22-16-19(27-17-31)8-11-23(22)28-24(21)25(30)26-13-12-18-6-9-20(10-7-18)29-14-4-3-5-15-29/h6-11,16,28H,2-5,12-15H2,1H3,(H,26,30)
InChIKeyYIYLMDVRSNXYOT-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.43
Rot. Bonds7

About 3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide

3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide (PubChem CID 121453184) has the molecular formula C25H28N4OS and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide
PubChem CID121453184
Molecular FormulaC25H28N4OS
Molecular Weight432.59 g/mol
Exact Mass432.20
IUPAC Name3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide
SMILESCCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(N=C=S)cc12
InChIInChI=1S/C25H28N4OS/c1-2-21-22-16-19(27-17-31)8-11-23(22)28-24(21)25(30)26-13-12-18-6-9-20(10-7-18)29-14-4-3-5-15-29/h6-11,16,28H,2-5,12-15H2,1H3,(H,26,30)
InChIKeyYIYLMDVRSNXYOT-UHFFFAOYSA-N
XLogP5.43
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Devazepide
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Rhetsinine
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4-Fluoro-N-(3-(1-methyl-4-piperidinyl)-1H-indol-5-yl)benzamide
CID 5311258
CK-666
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Tryprostatin B
CID 9863281
Org27569
CID 44828492
2-(piperazin-1-ylcarbonyl)-1H-indole
CID 921599
LY-344864
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Phenylglycine-01
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3-(4-fluorophenylethylamino)-1-methyl-4-(2-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
CID 25209788
Deoxybrevianamide E
CID 182203

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide (CID 121453184) is 3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide is CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(N=C=S)cc12.
What is the InChIKey of 3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide?
The InChIKey is YIYLMDVRSNXYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4OS/c1-2-21-22-16-19(27-17-31)8-11-23(22)28-24(21)25(30)26-13-12-18-6-9-20(10-7-18)29-14-4-3-5-15-29/h6-11,16,28H,2-5,12-15H2,1H3,(H,26,30).
What are the key properties of 3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide?
3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide has a molecular weight of 432.59 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-isothiocyanato-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 121453184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).