1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride

C13H12ClN3O2S — CID 82914378

IUPAC1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride
SMILESCn1ccnc1Cn1cc(S(=O)(=O)Cl)c2ccccc21
InChIInChI=1S/C13H12ClN3O2S/c1-16-7-6-15-13(16)9-17-8-12(20(14,18)19)10-4-2-3-5-11(10)17/h2-8H,9H2,1H3
InChIKeySCQPPPDBMCFGEC-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.35
Rot. Bonds3

About 1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride

1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride (PubChem CID 82914378) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride.

Molecular Properties

Compound Name1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride
PubChem CID82914378
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride
SMILESCn1ccnc1Cn1cc(S(=O)(=O)Cl)c2ccccc21
InChIInChI=1S/C13H12ClN3O2S/c1-16-7-6-15-13(16)9-17-8-12(20(14,18)19)10-4-2-3-5-11(10)17/h2-8H,9H2,1H3
InChIKeySCQPPPDBMCFGEC-UHFFFAOYSA-N
XLogP2.35
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride?
The IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride (CID 82914378) is 1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride.
What is the SMILES notation for 1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride?
The canonical SMILES for 1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride is Cn1ccnc1Cn1cc(S(=O)(=O)Cl)c2ccccc21.
What is the InChIKey of 1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride?
The InChIKey is SCQPPPDBMCFGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-16-7-6-15-13(16)9-17-8-12(20(14,18)19)10-4-2-3-5-11(10)17/h2-8H,9H2,1H3.
What are the key properties of 1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride?
1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride has a molecular weight of 309.78 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-2-yl)methyl]indole-3-sulfonyl chloride is sourced from PubChem (CID 82914378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).