ethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate

C22H22ClNO7S — CID 68676945

IUPACethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate
SMILESCCOC(=O)C(C)OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22ClNO7S/c1-3-28-22(25)14(2)31-13-17-11-15-10-16(23)4-6-19(15)24(17)32(26,27)18-5-7-20-21(12-18)30-9-8-29-20/h4-7,10-12,14H,3,8-9,13H2,1-2H3
InChIKeyHTLNLGLNMFNIMO-UHFFFAOYSA-N
MW479.94 g/mol
LogP3.77
Rot. Bonds7

About ethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate

ethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate (PubChem CID 68676945) has the molecular formula C22H22ClNO7S and a molecular weight of 479.94 g/mol. Its IUPAC name is ethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate
PubChem CID68676945
Molecular FormulaC22H22ClNO7S
Molecular Weight479.94 g/mol
Exact Mass479.08
IUPAC Nameethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate
SMILESCCOC(=O)C(C)OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22ClNO7S/c1-3-28-22(25)14(2)31-13-17-11-15-10-16(23)4-6-19(15)24(17)32(26,27)18-5-7-20-21(12-18)30-9-8-29-20/h4-7,10-12,14H,3,8-9,13H2,1-2H3
InChIKeyHTLNLGLNMFNIMO-UHFFFAOYSA-N
XLogP3.77
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate?
The IUPAC name of ethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate (CID 68676945) is ethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate.
What is the SMILES notation for ethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate?
The canonical SMILES for ethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate is CCOC(=O)C(C)OCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of ethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate?
The InChIKey is HTLNLGLNMFNIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO7S/c1-3-28-22(25)14(2)31-13-17-11-15-10-16(23)4-6-19(15)24(17)32(26,27)18-5-7-20-21(12-18)30-9-8-29-20/h4-7,10-12,14H,3,8-9,13H2,1-2H3.
What are the key properties of ethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate?
ethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate has a molecular weight of 479.94 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methoxy]propanoate is sourced from PubChem (CID 68676945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).