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

C16H15Cl2NOS — CID 103404852

IUPAC5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCc1csc(C(Cl)c2ccc3c(c2)C(C)(C)C(=O)N3)c1Cl
InChIInChI=1S/C16H15Cl2NOS/c1-8-7-21-14(12(8)17)13(18)9-4-5-11-10(6-9)16(2,3)15(20)19-11/h4-7,13H,1-3H3,(H,19,20)
InChIKeySHHXFUNAANANIE-UHFFFAOYSA-N
MW340.28 g/mol
LogP5.27
Rot. Bonds2

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

5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 103404852) has the molecular formula C16H15Cl2NOS and a molecular weight of 340.28 g/mol. Its IUPAC name is 5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID103404852
Molecular FormulaC16H15Cl2NOS
Molecular Weight340.28 g/mol
Exact Mass339.03
IUPAC Name5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCc1csc(C(Cl)c2ccc3c(c2)C(C)(C)C(=O)N3)c1Cl
InChIInChI=1S/C16H15Cl2NOS/c1-8-7-21-14(12(8)17)13(18)9-4-5-11-10(6-9)16(2,3)15(20)19-11/h4-7,13H,1-3H3,(H,19,20)
InChIKeySHHXFUNAANANIE-UHFFFAOYSA-N
XLogP5.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.28
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 103401270
5-[chloro-(3-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80501256
5-[chloro-(4-methoxythiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 81119753
5-[chloro-(2-iodophenyl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500038
3-chloro-2-[chloro-(3,4-difluorophenyl)methyl]-4-methylthiophene
CID 103404573
5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one
CID 80501056
5-[(1R)-1-aminoethyl]-3,3-dimethyl-1H-indol-2-one
CID 82758114
5-[hydroxy-(3-methylphenyl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 79015068
5-[(5-bromothiophen-2-yl)-hydroxymethyl]-3,3-dimethyl-1H-indol-2-one
CID 80500303
5-(1-chloro-2-methylsulfonylethyl)-3,3-dimethyl-1H-indol-2-one
CID 80500324
5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-1,3-dihydroindol-2-one
CID 103400598
5-(2-amino-1-hydroxypropyl)-3,3-dimethyl-1H-indol-2-one
CID 82496319

Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one (CID 103404852) is 5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one is Cc1csc(C(Cl)c2ccc3c(c2)C(C)(C)C(=O)N3)c1Cl.
What is the InChIKey of 5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is SHHXFUNAANANIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NOS/c1-8-7-21-14(12(8)17)13(18)9-4-5-11-10(6-9)16(2,3)15(20)19-11/h4-7,13H,1-3H3,(H,19,20).
What are the key properties of 5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 340.28 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 103404852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).