methyl 1-(benzenesulfonyl)indole-6-carboxylate

C16H13NO4S — CID 54598082

IUPACmethyl 1-(benzenesulfonyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C16H13NO4S/c1-21-16(18)13-8-7-12-9-10-17(15(12)11-13)22(19,20)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyCKSHXYXABZKYKS-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.66
Rot. Bonds3

About methyl 1-(benzenesulfonyl)indole-6-carboxylate

methyl 1-(benzenesulfonyl)indole-6-carboxylate (PubChem CID 54598082) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)indole-6-carboxylate
PubChem CID54598082
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Namemethyl 1-(benzenesulfonyl)indole-6-carboxylate
SMILESCOC(=O)c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C16H13NO4S/c1-21-16(18)13-8-7-12-9-10-17(15(12)11-13)22(19,20)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyCKSHXYXABZKYKS-UHFFFAOYSA-N
XLogP2.66
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)indole-6-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)indole-6-carboxylate (CID 54598082) is methyl 1-(benzenesulfonyl)indole-6-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)indole-6-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)indole-6-carboxylate is COC(=O)c1ccc2ccn(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of methyl 1-(benzenesulfonyl)indole-6-carboxylate?
The InChIKey is CKSHXYXABZKYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-21-16(18)13-8-7-12-9-10-17(15(12)11-13)22(19,20)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)indole-6-carboxylate?
methyl 1-(benzenesulfonyl)indole-6-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)indole-6-carboxylate is sourced from PubChem (CID 54598082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).