2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride

C14H18ClNO2S — CID 82696122

IUPAC2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride
SMILESCCC(C)Cn1c(C)c(S(=O)(=O)Cl)c2ccccc21
InChIInChI=1S/C14H18ClNO2S/c1-4-10(2)9-16-11(3)14(19(15,17)18)12-7-5-6-8-13(12)16/h5-8,10H,4,9H2,1-3H3
InChIKeyXMGHMRYAGJJYBJ-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.92
Rot. Bonds4

About 2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride

2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride (PubChem CID 82696122) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is 2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride.

Molecular Properties

Compound Name2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride
PubChem CID82696122
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Name2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride
SMILESCCC(C)Cn1c(C)c(S(=O)(=O)Cl)c2ccccc21
InChIInChI=1S/C14H18ClNO2S/c1-4-10(2)9-16-11(3)14(19(15,17)18)12-7-5-6-8-13(12)16/h5-8,10H,4,9H2,1-3H3
InChIKeyXMGHMRYAGJJYBJ-UHFFFAOYSA-N
XLogP3.92
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride?
The IUPAC name of 2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride (CID 82696122) is 2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride.
What is the SMILES notation for 2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride?
The canonical SMILES for 2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride is CCC(C)Cn1c(C)c(S(=O)(=O)Cl)c2ccccc21.
What is the InChIKey of 2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride?
The InChIKey is XMGHMRYAGJJYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-4-10(2)9-16-11(3)14(19(15,17)18)12-7-5-6-8-13(12)16/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride?
2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride has a molecular weight of 299.82 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylbutyl)indole-3-sulfonyl chloride is sourced from PubChem (CID 82696122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).