1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone

C21H21FN2O3S — CID 121192259

IUPAC1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C21H21FN2O3S/c22-18-7-3-1-6-17(18)20-9-10-24(11-12-28(20,26)27)21(25)13-15-14-23-19-8-4-2-5-16(15)19/h1-8,14,20,23H,9-13H2
InChIKeyCVLPCQYCCCEZIK-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.24
Rot. Bonds3

About 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone

1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 121192259) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID121192259
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCC(c2ccccc2F)S(=O)(=O)CC1
InChIInChI=1S/C21H21FN2O3S/c22-18-7-3-1-6-17(18)20-9-10-24(11-12-28(20,26)27)21(25)13-15-14-23-19-8-4-2-5-16(15)19/h1-8,14,20,23H,9-13H2
InChIKeyCVLPCQYCCCEZIK-UHFFFAOYSA-N
XLogP3.24
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone with MolForge

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Related Compounds

1-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
CID 90630039
2-(4-tert-butylphenyl)-1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]ethanone
CID 121192549
1-[4-(aminomethyl)piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 28706781
N-[(2-fluorophenyl)methyl]-4-[2-(1H-indol-3-yl)acetyl]piperazine-1-carboxamide
CID 47065618
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone
CID 121192906
1-[(4S)-4-aminoazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 95726890
1-(4-aminoazepan-1-yl)-2-(1H-indol-3-yl)ethanone
CID 56912314
2-(1H-indol-3-yl)-1-(4-methylazepan-1-yl)ethanone
CID 62047169
2-(1H-indol-3-yl)-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 113003641
(4-chlorophenyl)-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]methanone
CID 121192323
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
3-chloro-5-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]-1H-pyridin-2-one
CID 121192500

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone (CID 121192259) is 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCC(c2ccccc2F)S(=O)(=O)CC1.
What is the InChIKey of 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is CVLPCQYCCCEZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c22-18-7-3-1-6-17(18)20-9-10-24(11-12-28(20,26)27)21(25)13-15-14-23-19-8-4-2-5-16(15)19/h1-8,14,20,23H,9-13H2.
What are the key properties of 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone?
1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 400.48 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 121192259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).