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

C16H17ClN2OS — CID 103401270

IUPAC5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCc1csc(C(N)c2ccc3c(c2)C(C)(C)C(=O)N3)c1Cl
InChIInChI=1S/C16H17ClN2OS/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,18H2,1-3H3,(H,19,20)
InChIKeyHMAXYELQWNTJNB-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.99
Rot. Bonds2

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

5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 103401270) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID103401270
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCc1csc(C(N)c2ccc3c(c2)C(C)(C)C(=O)N3)c1Cl
InChIInChI=1S/C16H17ClN2OS/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,18H2,1-3H3,(H,19,20)
InChIKeyHMAXYELQWNTJNB-UHFFFAOYSA-N
XLogP3.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one (CID 103401270) is 5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one is Cc1csc(C(N)c2ccc3c(c2)C(C)(C)C(=O)N3)c1Cl.
What is the InChIKey of 5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is HMAXYELQWNTJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/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,18H2,1-3H3,(H,19,20).
What are the key properties of 5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one?
5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 320.85 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-(3-chloro-4-methylthiophen-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 103401270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).