3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide

C23H21N3O2S — CID 59252748

IUPAC3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2[nH]cc(C=O)c2c1
InChIInChI=1S/C23H21N3O2S/c1-23(2,21(28)26-22-24-10-11-29-22)20(15-6-4-3-5-7-15)16-8-9-19-18(12-16)17(14-27)13-25-19/h3-14,20,25H,1-2H3,(H,24,26,28)
InChIKeyOBPGMDLHGPZRED-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.23
Rot. Bonds6

About 3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide

3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide (PubChem CID 59252748) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
PubChem CID59252748
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide
SMILESCC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2[nH]cc(C=O)c2c1
InChIInChI=1S/C23H21N3O2S/c1-23(2,21(28)26-22-24-10-11-29-22)20(15-6-4-3-5-7-15)16-8-9-19-18(12-16)17(14-27)13-25-19/h3-14,20,25H,1-2H3,(H,24,26,28)
InChIKeyOBPGMDLHGPZRED-UHFFFAOYSA-N
XLogP5.23
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide (CID 59252748) is 3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide is CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2[nH]cc(C=O)c2c1.
What is the InChIKey of 3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide?
The InChIKey is OBPGMDLHGPZRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-23(2,21(28)26-22-24-10-11-29-22)20(15-6-4-3-5-7-15)16-8-9-19-18(12-16)17(14-27)13-25-19/h3-14,20,25H,1-2H3,(H,24,26,28).
What are the key properties of 3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide?
3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide has a molecular weight of 403.51 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-1H-indol-5-yl)-2,2-dimethyl-3-phenyl-N-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 59252748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).