methyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate

C21H16N2O4S — CID 10715529

IUPACmethyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H16N2O4S/c1-27-21(24)16-11-12-22-18(13-16)20-14-15-7-5-6-10-19(15)23(20)28(25,26)17-8-3-2-4-9-17/h2-14H,1H3
InChIKeyXZPJNYJDBDVUNT-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.73
Rot. Bonds4

About methyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate

methyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate (PubChem CID 10715529) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is methyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate
PubChem CID10715529
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Namemethyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H16N2O4S/c1-27-21(24)16-11-12-22-18(13-16)20-14-15-7-5-6-10-19(15)23(20)28(25,26)17-8-3-2-4-9-17/h2-14H,1H3
InChIKeyXZPJNYJDBDVUNT-UHFFFAOYSA-N
XLogP3.73
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
methyl 1-(benzenesulfonyl)indole-6-carboxylate
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[1-(benzenesulfonyl)indol-2-yl]-trimethylstannane
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methyl 3-[4-(benzenesulfonyl)piperazin-1-yl]benzoate
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CID 10600714
1-(benzenesulfonyl)indole-2-carbonyl chloride
CID 2776221
methyl 2-(4,6-dichloropyrimidin-2-yl)pyridine-4-carboxylate
CID 131839676
methyl 1-methylsulfonylindole-2-carboxylate
CID 1487719
CID 88588324
CID 88588324
1-(benzenesulfonyl)-2-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methoxyindole
CID 102188056

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate (CID 10715529) is methyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cc3ccccc3n2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of methyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate?
The InChIKey is XZPJNYJDBDVUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c1-27-21(24)16-11-12-22-18(13-16)20-14-15-7-5-6-10-19(15)23(20)28(25,26)17-8-3-2-4-9-17/h2-14H,1H3.
What are the key properties of methyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate?
methyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(benzenesulfonyl)indol-2-yl]pyridine-4-carboxylate is sourced from PubChem (CID 10715529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).