cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate

C22H23NO6S — CID 129394163

IUPACcis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]1c1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12
InChIInChI=1S/C22H23NO6S/c1-4-29-22(24)19-12-17(19)20-13-23(21-10-7-15(28-3)11-18(20)21)30(25,26)16-8-5-14(27-2)6-9-16/h5-11,13,17,19H,4,12H2,1-3H3/t17-,19+/m1/s1
InChIKeyFHASIFYNQCWPHS-MJGOQNOKSA-N
MW429.49 g/mol
LogP3.56
Rot. Bonds7

About cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate

cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate (PubChem CID 129394163) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate
PubChem CID129394163
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Namecis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H]1c1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12
InChIInChI=1S/C22H23NO6S/c1-4-29-22(24)19-12-17(19)20-13-23(21-10-7-15(28-3)11-18(20)21)30(25,26)16-8-5-14(27-2)6-9-16/h5-11,13,17,19H,4,12H2,1-3H3/t17-,19+/m1/s1
InChIKeyFHASIFYNQCWPHS-MJGOQNOKSA-N
XLogP3.56
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate (CID 129394163) is cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@H]1c1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12.
What is the InChIKey of cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate?
The InChIKey is FHASIFYNQCWPHS-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-4-29-22(24)19-12-17(19)20-13-23(21-10-7-15(28-3)11-18(20)21)30(25,26)16-8-5-14(27-2)6-9-16/h5-11,13,17,19H,4,12H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate?
cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate has a molecular weight of 429.49 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 129394163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).