5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one

C19H18N2O2S — CID 6620021

IUPAC5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C(CN1C(=O)CCSc2ccccc21)N1CCc2ccccc21
InChIInChI=1S/C19H18N2O2S/c22-18-10-12-24-17-8-4-3-7-16(17)21(18)13-19(23)20-11-9-14-5-1-2-6-15(14)20/h1-8H,9-13H2
InChIKeyZYHSYUXFVVAMGX-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.10
Rot. Bonds2

About 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one

5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one (PubChem CID 6620021) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
PubChem CID6620021
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
SMILESO=C(CN1C(=O)CCSc2ccccc21)N1CCc2ccccc21
InChIInChI=1S/C19H18N2O2S/c22-18-10-12-24-17-8-4-3-7-16(17)21(18)13-19(23)20-11-9-14-5-1-2-6-15(14)20/h1-8H,9-13H2
InChIKeyZYHSYUXFVVAMGX-UHFFFAOYSA-N
XLogP3.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide
CID 23057172
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 20881599
(2S)-4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-(pyrrolidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 92882611
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]indole-2,3-dione
CID 2207715
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(2,3-dihydroindol-1-yl)-2-pyrrol-1-ylethanone
CID 3245732
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
5-(3-hydroxypropyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 84617915
5-propyl-2,3-dihydro-1,5-benzothiazepin-4-one
CID 43953804
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20881576
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
2-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 47007006

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one (CID 6620021) is 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one is O=C(CN1C(=O)CCSc2ccccc21)N1CCc2ccccc21.
What is the InChIKey of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is ZYHSYUXFVVAMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c22-18-10-12-24-17-8-4-3-7-16(17)21(18)13-19(23)20-11-9-14-5-1-2-6-15(14)20/h1-8H,9-13H2.
What are the key properties of 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one?
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 338.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 6620021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).