5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one

C16H16ClNO2S — CID 81119753

IUPAC5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCOc1csc(C(Cl)c2ccc3c(c2)C(C)(C)C(=O)N3)c1
InChIInChI=1S/C16H16ClNO2S/c1-16(2)11-6-9(4-5-12(11)18-15(16)19)14(17)13-7-10(20-3)8-21-13/h4-8,14H,1-3H3,(H,18,19)
InChIKeyQTPWRNJBCRRHQR-UHFFFAOYSA-N
MW321.83 g/mol
LogP4.31
Rot. Bonds3

About 5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one

5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 81119753) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID81119753
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCOc1csc(C(Cl)c2ccc3c(c2)C(C)(C)C(=O)N3)c1
InChIInChI=1S/C16H16ClNO2S/c1-16(2)11-6-9(4-5-12(11)18-15(16)19)14(17)13-7-10(20-3)8-21-13/h4-8,14H,1-3H3,(H,18,19)
InChIKeyQTPWRNJBCRRHQR-UHFFFAOYSA-N
XLogP4.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one (CID 81119753) is 5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one is COc1csc(C(Cl)c2ccc3c(c2)C(C)(C)C(=O)N3)c1.
What is the InChIKey of 5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is QTPWRNJBCRRHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-16(2)11-6-9(4-5-12(11)18-15(16)19)14(17)13-7-10(20-3)8-21-13/h4-8,14H,1-3H3,(H,18,19).
What are the key properties of 5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 321.83 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 81119753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).