[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone

C18H18N2O2S — CID 90632059

IUPAC[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C18H18N2O2S/c21-18(15-12-13-4-1-2-5-14(13)19-15)20-8-7-17(23-11-9-20)16-6-3-10-22-16/h1-6,10,12,17,19H,7-9,11H2
InChIKeyDAGVHXBMWXTDFG-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.08
Rot. Bonds2

About [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone (PubChem CID 90632059) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
PubChem CID90632059
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
SMILESO=C(c1cc2ccccc2[nH]1)N1CCSC(c2ccco2)CC1
InChIInChI=1S/C18H18N2O2S/c21-18(15-12-13-4-1-2-5-14(13)19-15)20-8-7-17(23-11-9-20)16-6-3-10-22-16/h1-6,10,12,17,19H,7-9,11H2
InChIKeyDAGVHXBMWXTDFG-UHFFFAOYSA-N
XLogP4.08
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone?
The IUPAC name of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone (CID 90632059) is [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone.
What is the SMILES notation for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone?
The canonical SMILES for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone is O=C(c1cc2ccccc2[nH]1)N1CCSC(c2ccco2)CC1.
What is the InChIKey of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone?
The InChIKey is DAGVHXBMWXTDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c21-18(15-12-13-4-1-2-5-14(13)19-15)20-8-7-17(23-11-9-20)16-6-3-10-22-16/h1-6,10,12,17,19H,7-9,11H2.
What are the key properties of [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone?
[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone has a molecular weight of 326.42 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 90632059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).