N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide

C22H30N2OS2 — CID 163208586

IUPACN-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1c(/C=C/C2(C(C)(C)C)SCCCS2)[nH]c2ccccc12
InChIInChI=1S/C22H30N2OS2/c1-16(25)23-13-11-18-17-8-5-6-9-19(17)24-20(18)10-12-22(21(2,3)4)26-14-7-15-27-22/h5-6,8-10,12,24H,7,11,13-15H2,1-4H3,(H,23,25)/b12-10+
InChIKeyXVNGIRXDEMKUGV-ZRDIBKRKSA-N
MW402.63 g/mol
LogP5.47
Rot. Bonds5

About N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide

N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide (PubChem CID 163208586) has the molecular formula C22H30N2OS2 and a molecular weight of 402.63 g/mol. Its IUPAC name is N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide
PubChem CID163208586
Molecular FormulaC22H30N2OS2
Molecular Weight402.63 g/mol
Exact Mass402.18
IUPAC NameN-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide
SMILESCC(=O)NCCc1c(/C=C/C2(C(C)(C)C)SCCCS2)[nH]c2ccccc12
InChIInChI=1S/C22H30N2OS2/c1-16(25)23-13-11-18-17-8-5-6-9-19(17)24-20(18)10-12-22(21(2,3)4)26-14-7-15-27-22/h5-6,8-10,12,24H,7,11,13-15H2,1-4H3,(H,23,25)/b12-10+
InChIKeyXVNGIRXDEMKUGV-ZRDIBKRKSA-N
XLogP5.47
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-acetamido-3-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]propanoic acid
CID 163208587
N-[2-[2-(1,1,2,2,2-pentafluoroethyl)-1H-indol-3-yl]ethyl]acetamide
CID 132555412
ethyl (E)-3-[3-[2-[[(E)-but-2-enoyl]amino]ethyl]-1H-indol-2-yl]prop-2-enoate
CID 13333672
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789053
(2S)-2-acetamido-2-cyclopentyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]acetamide
CID 95141300
N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 119313731
cyclohexyl 2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-2-yl]acetate
CID 171483504
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxobutanamide
CID 71492148
3-formyl-4-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 142104763
N-[2-(2-benzyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 67779850
N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789052

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide (CID 163208586) is N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide is CC(=O)NCCc1c(/C=C/C2(C(C)(C)C)SCCCS2)[nH]c2ccccc12.
What is the InChIKey of N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide?
The InChIKey is XVNGIRXDEMKUGV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H30N2OS2/c1-16(25)23-13-11-18-17-8-5-6-9-19(17)24-20(18)10-12-22(21(2,3)4)26-14-7-15-27-22/h5-6,8-10,12,24H,7,11,13-15H2,1-4H3,(H,23,25)/b12-10+.
What are the key properties of N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide?
N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide has a molecular weight of 402.63 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(E)-2-(2-tert-butyl-1,3-dithian-2-yl)ethenyl]-1H-indol-3-yl]ethyl]acetamide is sourced from PubChem (CID 163208586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).