5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione

C15H13BrN2O2S — CID 61484664

IUPAC5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione
SMILESCCc1nc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cs1
InChIInChI=1S/C15H13BrN2O2S/c1-3-12-17-10(7-21-12)6-18-13-8(2)4-9(16)5-11(13)14(19)15(18)20/h4-5,7H,3,6H2,1-2H3
InChIKeyQCMPXDGKQUWIJF-UHFFFAOYSA-N
MW365.25 g/mol
LogP3.51
Rot. Bonds3

About 5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione

5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione (PubChem CID 61484664) has the molecular formula C15H13BrN2O2S and a molecular weight of 365.25 g/mol. Its IUPAC name is 5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione.

Molecular Properties

Compound Name5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione
PubChem CID61484664
Molecular FormulaC15H13BrN2O2S
Molecular Weight365.25 g/mol
Exact Mass363.99
IUPAC Name5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione
SMILESCCc1nc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cs1
InChIInChI=1S/C15H13BrN2O2S/c1-3-12-17-10(7-21-12)6-18-13-8(2)4-9(16)5-11(13)14(19)15(18)20/h4-5,7H,3,6H2,1-2H3
InChIKeyQCMPXDGKQUWIJF-UHFFFAOYSA-N
XLogP3.51
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione?
The IUPAC name of 5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione (CID 61484664) is 5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione.
What is the SMILES notation for 5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione?
The canonical SMILES for 5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione is CCc1nc(CN2C(=O)C(=O)c3cc(Br)cc(C)c32)cs1.
What is the InChIKey of 5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione?
The InChIKey is QCMPXDGKQUWIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2S/c1-3-12-17-10(7-21-12)6-18-13-8(2)4-9(16)5-11(13)14(19)15(18)20/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione?
5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione has a molecular weight of 365.25 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-7-methylindole-2,3-dione is sourced from PubChem (CID 61484664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).