1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone

C21H23N3O3S — CID 25067033

IUPAC1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone
SMILESCC(=O)c1ccc2[nH]cc(C[C@H]3COCCN3c3nc(C)c(C(C)=O)s3)c2c1
InChIInChI=1S/C21H23N3O3S/c1-12-20(14(3)26)28-21(23-12)24-6-7-27-11-17(24)8-16-10-22-19-5-4-15(13(2)25)9-18(16)19/h4-5,9-10,17,22H,6-8,11H2,1-3H3/t17-/m0/s1
InChIKeyMLBOVOBMSKEZDY-KRWDZBQOSA-N
MW397.50 g/mol
LogP3.79
Rot. Bonds5

About 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone

1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone (PubChem CID 25067033) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone
PubChem CID25067033
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone
SMILESCC(=O)c1ccc2[nH]cc(C[C@H]3COCCN3c3nc(C)c(C(C)=O)s3)c2c1
InChIInChI=1S/C21H23N3O3S/c1-12-20(14(3)26)28-21(23-12)24-6-7-27-11-17(24)8-16-10-22-19-5-4-15(13(2)25)9-18(16)19/h4-5,9-10,17,22H,6-8,11H2,1-3H3/t17-/m0/s1
InChIKeyMLBOVOBMSKEZDY-KRWDZBQOSA-N
XLogP3.79
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone?
The IUPAC name of 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone (CID 25067033) is 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone.
What is the SMILES notation for 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone?
The canonical SMILES for 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone is CC(=O)c1ccc2[nH]cc(C[C@H]3COCCN3c3nc(C)c(C(C)=O)s3)c2c1.
What is the InChIKey of 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone?
The InChIKey is MLBOVOBMSKEZDY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-12-20(14(3)26)28-21(23-12)24-6-7-27-11-17(24)8-16-10-22-19-5-4-15(13(2)25)9-18(16)19/h4-5,9-10,17,22H,6-8,11H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone?
1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone has a molecular weight of 397.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3S)-4-(5-acetyl-4-methyl-1,3-thiazol-2-yl)morpholin-3-yl]methyl]-1H-indol-5-yl]ethanone is sourced from PubChem (CID 25067033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).