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

C23H18BrNO5S — CID 17131316

IUPAC5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H18BrNO5S/c24-15-4-5-18-17(11-15)23(28,22(27)25(18)13-16-2-1-9-31-16)12-19(26)14-3-6-20-21(10-14)30-8-7-29-20/h1-6,9-11,28H,7-8,12-13H2
InChIKeyDNSFXMUDDQRLBT-UHFFFAOYSA-N
MW500.37 g/mol
LogP4.29
Rot. Bonds5

About 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one

5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one (PubChem CID 17131316) has the molecular formula C23H18BrNO5S and a molecular weight of 500.37 g/mol. Its IUPAC name is 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
PubChem CID17131316
Molecular FormulaC23H18BrNO5S
Molecular Weight500.37 g/mol
Exact Mass499.01
IUPAC Name5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H18BrNO5S/c24-15-4-5-18-17(11-15)23(28,22(27)25(18)13-16-2-1-9-31-16)12-19(26)14-3-6-20-21(10-14)30-8-7-29-20/h1-6,9-11,28H,7-8,12-13H2
InChIKeyDNSFXMUDDQRLBT-UHFFFAOYSA-N
XLogP4.29
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-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 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) is 5-bromo-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 5-bromo-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 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one is O=C(CC1(O)C(=O)N(Cc2cccs2)c2ccc(Br)cc21)c1ccc2c(c1)OCCO2.
What is the InChIKey of 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one?
The InChIKey is DNSFXMUDDQRLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrNO5S/c24-15-4-5-18-17(11-15)23(28,22(27)25(18)13-16-2-1-9-31-16)12-19(26)14-3-6-20-21(10-14)30-8-7-29-20/h1-6,9-11,28H,7-8,12-13H2.
What are the key properties of 5-bromo-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-3-hydroxy-1-(thiophen-2-ylmethyl)indol-2-one?
5-bromo-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 500.37 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-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 17131316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).