methyl 5-methylsulfonyl-1H-indole-7-carboxylate

C11H11NO4S — CID 58306560

IUPACmethyl 5-methylsulfonyl-1H-indole-7-carboxylate
SMILESCOC(=O)c1cc(S(C)(=O)=O)cc2cc[nH]c12
InChIInChI=1S/C11H11NO4S/c1-16-11(13)9-6-8(17(2,14)15)5-7-3-4-12-10(7)9/h3-6,12H,1-2H3
InChIKeyNSYPKJUZNRWKAH-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.36
Rot. Bonds2

About methyl 5-methylsulfonyl-1H-indole-7-carboxylate

methyl 5-methylsulfonyl-1H-indole-7-carboxylate (PubChem CID 58306560) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl 5-methylsulfonyl-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-methylsulfonyl-1H-indole-7-carboxylate
PubChem CID58306560
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Namemethyl 5-methylsulfonyl-1H-indole-7-carboxylate
SMILESCOC(=O)c1cc(S(C)(=O)=O)cc2cc[nH]c12
InChIInChI=1S/C11H11NO4S/c1-16-11(13)9-6-8(17(2,14)15)5-7-3-4-12-10(7)9/h3-6,12H,1-2H3
InChIKeyNSYPKJUZNRWKAH-UHFFFAOYSA-N
XLogP1.36
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1H-indole-7-carboxylate;hydrochloride
CID 175318571
methyl 2-chloro-3-iodo-5-methylsulfonylbenzoate
CID 19598087
methyl 3-iodo-2-methoxy-5-methylsulfonylbenzoate
CID 19598086
methyl 2-iodo-4-methylsulfonylbenzoate
CID 66877977
methyl 7-fluoro-1H-indole-6-carboxylate
CID 122705880
methyl 5-(1H-indol-2-yl)-1H-indole-7-carboxylate
CID 171676581
methyl 2-methyl-5-methylsulfonyl-3-propan-2-ylbenzoate
CID 140981692
methanesulfonic acid;methyl 1H-indole-6-carboxylate
CID 174921301
methyl 5-methylsulfonyl-2-nitrobenzoate
CID 58967438
methyl 7-methoxy-1H-indole-4-carboxylate
CID 11020003
methyl 2-hydroxy-5-methylsulfonyl-3-nitrobenzoate
CID 23046767
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135

Frequently Asked Questions

What is the IUPAC name of methyl 5-methylsulfonyl-1H-indole-7-carboxylate?
The IUPAC name of methyl 5-methylsulfonyl-1H-indole-7-carboxylate (CID 58306560) is methyl 5-methylsulfonyl-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 5-methylsulfonyl-1H-indole-7-carboxylate?
The canonical SMILES for methyl 5-methylsulfonyl-1H-indole-7-carboxylate is COC(=O)c1cc(S(C)(=O)=O)cc2cc[nH]c12.
What is the InChIKey of methyl 5-methylsulfonyl-1H-indole-7-carboxylate?
The InChIKey is NSYPKJUZNRWKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-16-11(13)9-6-8(17(2,14)15)5-7-3-4-12-10(7)9/h3-6,12H,1-2H3.
What are the key properties of methyl 5-methylsulfonyl-1H-indole-7-carboxylate?
methyl 5-methylsulfonyl-1H-indole-7-carboxylate has a molecular weight of 253.28 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methylsulfonyl-1H-indole-7-carboxylate is sourced from PubChem (CID 58306560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).