2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone

C20H27N3OS — CID 90568381

IUPAC2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C20H27N3OS/c24-20(12-16-13-21-19-7-2-1-6-18(16)19)23-10-5-11-25-15-17(23)14-22-8-3-4-9-22/h1-2,6-7,13,17,21H,3-5,8-12,14-15H2
InChIKeyZDKIRCYVWSYZCJ-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.14
Rot. Bonds4

About 2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone

2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone (PubChem CID 90568381) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
PubChem CID90568381
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C20H27N3OS/c24-20(12-16-13-21-19-7-2-1-6-18(16)19)23-10-5-11-25-15-17(23)14-22-8-3-4-9-22/h1-2,6-7,13,17,21H,3-5,8-12,14-15H2
InChIKeyZDKIRCYVWSYZCJ-UHFFFAOYSA-N
XLogP3.14
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenoxy-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 90568472
naphthalen-1-yl-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568465
2-[2-oxo-2-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethyl]isoindole-1,3-dione
CID 90568542
(2-iodophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568446
2-(1H-indol-3-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 115316334
(2,6-difluorophenyl)-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568447
2-pyridin-3-yl-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 18915165
(2-phenyl-1,3-thiazol-4-yl)-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568697
2-(4-chlorophenoxy)-1-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone
CID 97038535
[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]-quinoxalin-2-ylmethanone
CID 90568921
1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]pentan-1-one
CID 90568398
furan-2-yl-[3-(piperidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90568873

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone (CID 90568381) is 2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCCSCC1CN1CCCC1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
The InChIKey is ZDKIRCYVWSYZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c24-20(12-16-13-21-19-7-2-1-6-18(16)19)23-10-5-11-25-15-17(23)14-22-8-3-4-9-22/h1-2,6-7,13,17,21H,3-5,8-12,14-15H2.
What are the key properties of 2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone?
2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone has a molecular weight of 357.52 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]ethanone is sourced from PubChem (CID 90568381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).