2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide

C17H22N2OS2 — CID 122157607

IUPAC2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide
SMILESO=C(CC1CSCCS1)NCCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H22N2OS2/c20-17(10-14-12-21-8-9-22-14)18-7-3-4-13-11-19-16-6-2-1-5-15(13)16/h1-2,5-6,11,14,19H,3-4,7-10,12H2,(H,18,20)
InChIKeyOPRNZNUGXXYGJQ-UHFFFAOYSA-N
MW334.51 g/mol
LogP3.46
Rot. Bonds6

About 2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide

2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide (PubChem CID 122157607) has the molecular formula C17H22N2OS2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide
PubChem CID122157607
Molecular FormulaC17H22N2OS2
Molecular Weight334.51 g/mol
Exact Mass334.12
IUPAC Name2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide
SMILESO=C(CC1CSCCS1)NCCCc1c[nH]c2ccccc12
InChIInChI=1S/C17H22N2OS2/c20-17(10-14-12-21-8-9-22-14)18-7-3-4-13-11-19-16-6-2-1-5-15(13)16/h1-2,5-6,11,14,19H,3-4,7-10,12H2,(H,18,20)
InChIKeyOPRNZNUGXXYGJQ-UHFFFAOYSA-N
XLogP3.46
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[3-(1H-indol-3-yl)propyl]propanamide
CID 119320787
(2S)-2-amino-N-(1,4-dithian-2-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 119957436
1-amino-N-[3-(1H-indol-3-yl)propyl]cyclopropane-1-carboxamide
CID 119778812
4-(1H-indol-3-yl)-N-[2-[3-(1H-indol-3-yl)propanoylamino]ethyl]butanamide
CID 42506947
1-(3-hydroxypropyl)-3-[3-(1H-indol-3-yl)propyl]urea
CID 111108819
N-[3-(ethylamino)propyl]-4-(1H-indol-3-yl)butanamide
CID 43601757
N-[2-(1H-indol-3-yl)ethyl]-2-piperidin-4-ylacetamide
CID 61258585
1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea
CID 111618840
N-[4-(1H-indol-3-yl)butyl]acetamide
CID 132534601
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
N-[2-(ethylamino)ethyl]-4-(1H-indol-3-yl)butanamide
CID 62658030
1-amino-N-[3-(1H-indol-3-yl)propyl]cyclopentane-1-carboxamide
CID 119320799

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide?
The IUPAC name of 2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide (CID 122157607) is 2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide?
The canonical SMILES for 2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide is O=C(CC1CSCCS1)NCCCc1c[nH]c2ccccc12.
What is the InChIKey of 2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide?
The InChIKey is OPRNZNUGXXYGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2OS2/c20-17(10-14-12-21-8-9-22-14)18-7-3-4-13-11-19-16-6-2-1-5-15(13)16/h1-2,5-6,11,14,19H,3-4,7-10,12H2,(H,18,20).
What are the key properties of 2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide?
2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide has a molecular weight of 334.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-N-[3-(1H-indol-3-yl)propyl]acetamide is sourced from PubChem (CID 122157607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).