4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one

C22H24N2OS — CID 43035175

IUPAC4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one
SMILESCC1CCN(C(=O)CCCc2c[nH]c3ccccc23)c2ccccc2S1
InChIInChI=1S/C22H24N2OS/c1-16-13-14-24(20-10-4-5-11-21(20)26-16)22(25)12-6-7-17-15-23-19-9-3-2-8-18(17)19/h2-5,8-11,15-16,23H,6-7,12-14H2,1H3
InChIKeyCNBFACPEHHOKIZ-UHFFFAOYSA-N
MW364.51 g/mol
LogP5.41
Rot. Bonds4

About 4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one

4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one (PubChem CID 43035175) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one
PubChem CID43035175
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one
SMILESCC1CCN(C(=O)CCCc2c[nH]c3ccccc23)c2ccccc2S1
InChIInChI=1S/C22H24N2OS/c1-16-13-14-24(20-10-4-5-11-21(20)26-16)22(25)12-6-7-17-15-23-19-9-3-2-8-18(17)19/h2-5,8-11,15-16,23H,6-7,12-14H2,1H3
InChIKeyCNBFACPEHHOKIZ-UHFFFAOYSA-N
XLogP5.41
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one with MolForge

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Related Compounds

1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 94075010
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 97093757
4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529815
(2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide
CID 169416860
4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
CID 645040
1-(4-anilinopiperidin-1-yl)-4-(1H-indol-3-yl)butan-1-one
CID 47051691
ethyl 1-[4-(1H-indol-3-yl)butanoyl]piperidine-4-carboxylate
CID 35512444
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2423316
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide
CID 56562120

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one?
The IUPAC name of 4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one (CID 43035175) is 4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one.
What is the SMILES notation for 4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one?
The canonical SMILES for 4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one is CC1CCN(C(=O)CCCc2c[nH]c3ccccc23)c2ccccc2S1.
What is the InChIKey of 4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one?
The InChIKey is CNBFACPEHHOKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-16-13-14-24(20-10-4-5-11-21(20)26-16)22(25)12-6-7-17-15-23-19-9-3-2-8-18(17)19/h2-5,8-11,15-16,23H,6-7,12-14H2,1H3.
What are the key properties of 4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one?
4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one has a molecular weight of 364.51 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one is sourced from PubChem (CID 43035175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).