2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid

C24H23N3O3S — CID 67020542

IUPAC2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid
SMILESCc1ccc2[nH]c(C)c(Sc3nc(C)co3)c2c1.O=C(O)Cn1ccc2ccccc21
InChIInChI=1S/C14H14N2OS.C10H9NO2/c1-8-4-5-12-11(6-8)13(10(3)16-12)18-14-15-9(2)7-17-14;12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h4-7,16H,1-3H3;1-6H,7H2,(H,12,13)
InChIKeyTYAGDQIMEKEYLD-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.96
Rot. Bonds4

About 2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid

2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid (PubChem CID 67020542) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid.

Molecular Properties

Compound Name2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid
PubChem CID67020542
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid
SMILESCc1ccc2[nH]c(C)c(Sc3nc(C)co3)c2c1.O=C(O)Cn1ccc2ccccc21
InChIInChI=1S/C14H14N2OS.C10H9NO2/c1-8-4-5-12-11(6-8)13(10(3)16-12)18-14-15-9(2)7-17-14;12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h4-7,16H,1-3H3;1-6H,7H2,(H,12,13)
InChIKeyTYAGDQIMEKEYLD-UHFFFAOYSA-N
XLogP5.96
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid?
The IUPAC name of 2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid (CID 67020542) is 2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid.
What is the SMILES notation for 2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid?
The canonical SMILES for 2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid is Cc1ccc2[nH]c(C)c(Sc3nc(C)co3)c2c1.O=C(O)Cn1ccc2ccccc21.
What is the InChIKey of 2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid?
The InChIKey is TYAGDQIMEKEYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS.C10H9NO2/c1-8-4-5-12-11(6-8)13(10(3)16-12)18-14-15-9(2)7-17-14;12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h4-7,16H,1-3H3;1-6H,7H2,(H,12,13).
What are the key properties of 2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid?
2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid has a molecular weight of 433.53 g/mol, XLogP of 5.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethyl-1H-indol-3-yl)sulfanyl]-4-methyl-1,3-oxazole;2-indol-1-ylacetic acid is sourced from PubChem (CID 67020542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).