(3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one

C23H19NO5S — CID 41118404

IUPAC(3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2cccs2)c2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H19NO5S/c25-19(15-7-8-20-21(12-15)29-10-9-28-20)13-23(27)17-5-1-2-6-18(17)24(22(23)26)14-16-4-3-11-30-16/h1-8,11-12,27H,9-10,13-14H2/t23-/m0/s1
InChIKeyPEEFUXCCVNKRDW-QHCPKHFHSA-N
MW421.47 g/mol
LogP3.53
Rot. Bonds5

About (3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one

(3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one (PubChem CID 41118404) has the molecular formula C23H19NO5S and a molecular weight of 421.47 g/mol. Its IUPAC name is (3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
PubChem CID41118404
Molecular FormulaC23H19NO5S
Molecular Weight421.47 g/mol
Exact Mass421.10
IUPAC Name(3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
SMILESO=C(C[C@@]1(O)C(=O)N(Cc2cccs2)c2ccccc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H19NO5S/c25-19(15-7-8-20-21(12-15)29-10-9-28-20)13-23(27)17-5-1-2-6-18(17)24(22(23)26)14-16-4-3-11-30-16/h1-8,11-12,27H,9-10,13-14H2/t23-/m0/s1
InChIKeyPEEFUXCCVNKRDW-QHCPKHFHSA-N
XLogP3.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 41118403
5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131316
(3R)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40943701
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 17078067
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-2-ylmethyl)indol-2-one
CID 17078033
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-1-[(2-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 42558789
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(naphthalen-1-ylmethyl)indol-2-one
CID 1287714
3-[2-(furan-2-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131251
(3R)-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-1-(thiophen-2-ylmethyl)indol-2-one
CID 41118553
3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)-1-(thiophen-2-ylmethyl)indol-2-one
CID 17131259
(3R)-5-chloro-1-[(4-chlorophenyl)methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxyindol-2-one
CID 1258278
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 3696835

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one?
The IUPAC name of (3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one (CID 41118404) is (3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one.
What is the SMILES notation for (3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one?
The canonical SMILES for (3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one is O=C(C[C@@]1(O)C(=O)N(Cc2cccs2)c2ccccc21)c1ccc2c(c1)OCCO2.
What is the InChIKey of (3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one?
The InChIKey is PEEFUXCCVNKRDW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19NO5S/c25-19(15-7-8-20-21(12-15)29-10-9-28-20)13-23(27)17-5-1-2-6-18(17)24(22(23)26)14-16-4-3-11-30-16/h1-8,11-12,27H,9-10,13-14H2/t23-/m0/s1.
What are the key properties of (3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one?
(3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one has a molecular weight of 421.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one is sourced from PubChem (CID 41118404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).