4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde

C18H21N3O2S — CID 88587782

IUPAC4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde
SMILESCn1c(Cc2nc(N3CCOCC3)sc2C=O)cc2c1C=CCC2
InChIInChI=1S/C18H21N3O2S/c1-20-14(10-13-4-2-3-5-16(13)20)11-15-17(12-22)24-18(19-15)21-6-8-23-9-7-21/h3,5,10,12H,2,4,6-9,11H2,1H3
InChIKeyCKQKTHCBPIWLGK-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.68
Rot. Bonds4

About 4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde

4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde (PubChem CID 88587782) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde
PubChem CID88587782
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde
SMILESCn1c(Cc2nc(N3CCOCC3)sc2C=O)cc2c1C=CCC2
InChIInChI=1S/C18H21N3O2S/c1-20-14(10-13-4-2-3-5-16(13)20)11-15-17(12-22)24-18(19-15)21-6-8-23-9-7-21/h3,5,10,12H,2,4,6-9,11H2,1H3
InChIKeyCKQKTHCBPIWLGK-UHFFFAOYSA-N
XLogP2.68
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde (CID 88587782) is 4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde is Cn1c(Cc2nc(N3CCOCC3)sc2C=O)cc2c1C=CCC2.
What is the InChIKey of 4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde?
The InChIKey is CKQKTHCBPIWLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-20-14(10-13-4-2-3-5-16(13)20)11-15-17(12-22)24-18(19-15)21-6-8-23-9-7-21/h3,5,10,12H,2,4,6-9,11H2,1H3.
What are the key properties of 4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde?
4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde has a molecular weight of 343.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-4,5-dihydroindol-2-yl)methyl]-2-morpholin-4-yl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 88587782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).