ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate

C21H18N2O4S — CID 25222910

IUPACethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]cc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C21H18N2O4S/c1-2-27-21(24)18-13-22-12-17(18)19-14-23(20-11-7-6-10-16(19)20)28(25,26)15-8-4-3-5-9-15/h3-14,22H,2H2,1H3
InChIKeyCQVOSQGUPWQUEE-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.05
Rot. Bonds5

About ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate

ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate (PubChem CID 25222910) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate
PubChem CID25222910
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Nameethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]cc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C21H18N2O4S/c1-2-27-21(24)18-13-22-12-17(18)19-14-23(20-11-7-6-10-16(19)20)28(25,26)15-8-4-3-5-9-15/h3-14,22H,2H2,1H3
InChIKeyCQVOSQGUPWQUEE-UHFFFAOYSA-N
XLogP4.05
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 3,4-bis[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-2,5-dicarboxylate
CID 45103267
ethyl 1-(benzenesulfonyl)-5-bromopyrrole-3-carboxylate
CID 162420887
ethyl 9-(benzenesulfonyl)-2-methylcarbazole-3-carboxylate
CID 102400135
dimethyl 3-[1-(benzenesulfonyl)indol-3-yl]-4-(1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylate
CID 102167878
1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
1-(4-butylphenyl)sulfonylindole-3-carboxylic acid
CID 59596767
1-(benzenesulfonyl)indol-3-amine
CID 142808384
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
CID 14061753
1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone
CID 165354789
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
ethyl 1-(benzenesulfonyl)-2-fluoro-5-phenylpyrrole-3-carboxylate
CID 66924523
ethyl (2R)-2-[[5-[1-(benzenesulfonyl)indol-3-yl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanoate
CID 98397249

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate (CID 25222910) is ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]cc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate?
The InChIKey is CQVOSQGUPWQUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-2-27-21(24)18-13-22-12-17(18)19-14-23(20-11-7-6-10-16(19)20)28(25,26)15-8-4-3-5-9-15/h3-14,22H,2H2,1H3.
What are the key properties of ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate?
ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(benzenesulfonyl)indol-3-yl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 25222910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).