ethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate

C18H21NO4S — CID 44567349

IUPACethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H21NO4S/c1-2-23-18(20)15-8-4-6-10-17(15)24(21,22)12-13-11-19-16-9-5-3-7-14(13)16/h3,5,7-9,11,17,19H,2,4,6,10,12H2,1H3
InChIKeyKHXQZPWVZDBYIV-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.12
Rot. Bonds5

About ethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate

ethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate (PubChem CID 44567349) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is ethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate
PubChem CID44567349
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Nameethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C18H21NO4S/c1-2-23-18(20)15-8-4-6-10-17(15)24(21,22)12-13-11-19-16-9-5-3-7-14(13)16/h3,5,7-9,11,17,19H,2,4,6,10,12H2,1H3
InChIKeyKHXQZPWVZDBYIV-UHFFFAOYSA-N
XLogP3.12
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate?
The IUPAC name of ethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate (CID 44567349) is ethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of ethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate?
The InChIKey is KHXQZPWVZDBYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-2-23-18(20)15-8-4-6-10-17(15)24(21,22)12-13-11-19-16-9-5-3-7-14(13)16/h3,5,7-9,11,17,19H,2,4,6,10,12H2,1H3.
What are the key properties of ethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate?
ethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate has a molecular weight of 347.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(1H-indol-3-ylmethylsulfonyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 44567349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).