methyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate

C16H13NO4S — CID 11415792

IUPACmethyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13NO4S/c1-21-16(18)14-15(12-9-5-6-10-13(12)17-14)22(19,20)11-7-3-2-4-8-11/h2-10,17H,1H3
InChIKeyMVIADHRXMRMHJK-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.79
Rot. Bonds3

About methyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate

methyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate (PubChem CID 11415792) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate
PubChem CID11415792
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Namemethyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13NO4S/c1-21-16(18)14-15(12-9-5-6-10-13(12)17-14)22(19,20)11-7-3-2-4-8-11/h2-10,17H,1H3
InChIKeyMVIADHRXMRMHJK-UHFFFAOYSA-N
XLogP2.79
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate (CID 11415792) is methyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate?
The InChIKey is MVIADHRXMRMHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-21-16(18)14-15(12-9-5-6-10-13(12)17-14)22(19,20)11-7-3-2-4-8-11/h2-10,17H,1H3.
What are the key properties of methyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate?
methyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 11415792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).