[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone

C17H23N3OS — CID 90568025

IUPAC[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
SMILESCN(C)CC1CSCCCN1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C17H23N3OS/c1-19(2)11-14-12-22-9-5-8-20(14)17(21)16-10-13-6-3-4-7-15(13)18-16/h3-4,6-7,10,14,18H,5,8-9,11-12H2,1-2H3
InChIKeyMXKPDRGLNSQKGS-UHFFFAOYSA-N
MW317.46 g/mol
LogP2.68
Rot. Bonds3

About [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone

[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone (PubChem CID 90568025) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
PubChem CID90568025
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone
SMILESCN(C)CC1CSCCCN1C(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C17H23N3OS/c1-19(2)11-14-12-22-9-5-8-20(14)17(21)16-10-13-6-3-4-7-15(13)18-16/h3-4,6-7,10,14,18H,5,8-9,11-12H2,1-2H3
InChIKeyMXKPDRGLNSQKGS-UHFFFAOYSA-N
XLogP2.68
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(3-fluorophenyl)methanone
CID 90568108
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90568096
(4-tert-butylphenyl)-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 71801706
1H-indol-2-yl-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 56820473
(4-tert-butylphenyl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97107266
methyl 4-[3-[(dimethylamino)methyl]-1,4-thiazepane-4-carbonyl]benzoate
CID 90568047
(5-bromofuran-2-yl)-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]methanone
CID 97105221
1-[(3R)-3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-thiophen-2-ylethanone
CID 97105217
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 90568014
(2-bromopyrrolidin-1-yl)-(1H-indol-2-yl)methanone
CID 90014378
(2S)-N,N-diethyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
CID 95196207
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90568151

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone (CID 90568025) is [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone is CN(C)CC1CSCCCN1C(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone?
The InChIKey is MXKPDRGLNSQKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-19(2)11-14-12-22-9-5-8-20(14)17(21)16-10-13-6-3-4-7-15(13)18-16/h3-4,6-7,10,14,18H,5,8-9,11-12H2,1-2H3.
What are the key properties of [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone?
[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone has a molecular weight of 317.46 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-(1H-indol-2-yl)methanone is sourced from PubChem (CID 90568025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).