1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone

C20H20N2OS — CID 73169009

IUPAC1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1c[nH]c2ccccc12)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C20H20N2OS/c23-20(17-14-21-18-9-5-4-8-16(17)18)22-11-10-19(24-13-12-22)15-6-2-1-3-7-15/h1-9,14,19,21H,10-13H2
InChIKeyUCLIZARLNJFOSE-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.49
Rot. Bonds2

About 1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone

1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone (PubChem CID 73169009) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
PubChem CID73169009
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone
SMILESO=C(c1c[nH]c2ccccc12)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C20H20N2OS/c23-20(17-14-21-18-9-5-4-8-16(17)18)22-11-10-19(24-13-12-22)15-6-2-1-3-7-15/h1-9,14,19,21H,10-13H2
InChIKeyUCLIZARLNJFOSE-UHFFFAOYSA-N
XLogP4.49
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-dimethylfuran-3-yl)-[(7S)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99903831
(5-bromo-2-chlorophenyl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121163479
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812
cyclopropyl-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 49206253
1-(1H-indole-3-carbonyl)azetidine-3-carboxylic acid
CID 71300283
(3-ethylpyrrolidin-1-yl)-(1H-indol-3-yl)methanone
CID 113253973
(2,3-dimethylthiomorpholin-4-yl)-(1H-indol-3-yl)methanone
CID 115634509
1-[1-(1H-indole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one
CID 126855908
6-(7-phenyl-1,4-thiazepane-4-carbonyl)-1H-pyrimidine-2,4-dione
CID 90629483
2-chloro-1-(7-phenyl-1,4-thiazepan-4-yl)ethanone
CID 90629357
(4-bromothiophen-2-yl)-[(7R)-7-phenyl-1,4-thiazepan-4-yl]methanone
CID 99884159

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of 1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone (CID 73169009) is 1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for 1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for 1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone is O=C(c1c[nH]c2ccccc12)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is UCLIZARLNJFOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c23-20(17-14-21-18-9-5-4-8-16(17)18)22-11-10-19(24-13-12-22)15-6-2-1-3-7-15/h1-9,14,19,21H,10-13H2.
What are the key properties of 1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone?
1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 336.46 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl-(7-phenyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 73169009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).