6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one

C24H21N3O2S — CID 20948728

IUPAC6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
SMILESO=C(CCCN1C(=O)c2cccnc2Sc2ccccc21)N1CCc2ccccc21
InChIInChI=1S/C24H21N3O2S/c28-22(26-16-13-17-7-1-2-9-19(17)26)12-6-15-27-20-10-3-4-11-21(20)30-23-18(24(27)29)8-5-14-25-23/h1-5,7-11,14H,6,12-13,15-16H2
InChIKeyAEKFBMLHFLFVPO-UHFFFAOYSA-N
MW415.52 g/mol
LogP4.56
Rot. Bonds4

About 6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one

6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one (PubChem CID 20948728) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one.

Molecular Properties

Compound Name6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
PubChem CID20948728
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
SMILESO=C(CCCN1C(=O)c2cccnc2Sc2ccccc21)N1CCc2ccccc21
InChIInChI=1S/C24H21N3O2S/c28-22(26-16-13-17-7-1-2-9-19(17)26)12-6-15-27-20-10-3-4-11-21(20)30-23-18(24(27)29)8-5-14-25-23/h1-5,7-11,14H,6,12-13,15-16H2
InChIKeyAEKFBMLHFLFVPO-UHFFFAOYSA-N
XLogP4.56
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one with MolForge

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Related Compounds

N-butan-2-yl-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948648
N-(3-fluorophenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948665
N-butan-2-yl-3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)propanamide
CID 46341074
N-(3,5-dimethoxyphenyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948659
N-(3-ethoxypropyl)-4-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)butanamide
CID 20948699
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46341041
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 46789772
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
6-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 46341138
3-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 46341100
2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]benzo[de]isoquinoline-1,3-dione
CID 113202446
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one?
The IUPAC name of 6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one (CID 20948728) is 6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one.
What is the SMILES notation for 6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one?
The canonical SMILES for 6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one is O=C(CCCN1C(=O)c2cccnc2Sc2ccccc21)N1CCc2ccccc21.
What is the InChIKey of 6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one?
The InChIKey is AEKFBMLHFLFVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c28-22(26-16-13-17-7-1-2-9-19(17)26)12-6-15-27-20-10-3-4-11-21(20)30-23-18(24(27)29)8-5-14-25-23/h1-5,7-11,14H,6,12-13,15-16H2.
What are the key properties of 6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one?
6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one has a molecular weight of 415.52 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzothiazepin-5-one is sourced from PubChem (CID 20948728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).