methyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate

C21H20ClNO6S — CID 68677172

IUPACmethyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20ClNO6S/c1-27-21(24)4-2-3-16-12-14-11-15(22)5-7-18(14)23(16)30(25,26)17-6-8-19-20(13-17)29-10-9-28-19/h5-8,11-13H,2-4,9-10H2,1H3
InChIKeyNQFCWOTWROJCPV-UHFFFAOYSA-N
MW449.91 g/mol
LogP3.80
Rot. Bonds6

About methyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate

methyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate (PubChem CID 68677172) has the molecular formula C21H20ClNO6S and a molecular weight of 449.91 g/mol. Its IUPAC name is methyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate
PubChem CID68677172
Molecular FormulaC21H20ClNO6S
Molecular Weight449.91 g/mol
Exact Mass449.07
IUPAC Namemethyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate
SMILESCOC(=O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H20ClNO6S/c1-27-21(24)4-2-3-16-12-14-11-15(22)5-7-18(14)23(16)30(25,26)17-6-8-19-20(13-17)29-10-9-28-19/h5-8,11-13H,2-4,9-10H2,1H3
InChIKeyNQFCWOTWROJCPV-UHFFFAOYSA-N
XLogP3.80
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate?
The IUPAC name of methyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate (CID 68677172) is methyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate is COC(=O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of methyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate?
The InChIKey is NQFCWOTWROJCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO6S/c1-27-21(24)4-2-3-16-12-14-11-15(22)5-7-18(14)23(16)30(25,26)17-6-8-19-20(13-17)29-10-9-28-19/h5-8,11-13H,2-4,9-10H2,1H3.
What are the key properties of methyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate?
methyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate has a molecular weight of 449.91 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]butanoate is sourced from PubChem (CID 68677172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).