3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one

C23H20BrNO4S — CID 17172693

IUPAC3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one
SMILESCc1ccccc1OCCN1C(=O)C(O)(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIInChI=1S/C23H20BrNO4S/c1-15-6-2-5-9-19(15)29-13-12-25-17-8-4-3-7-16(17)23(28,22(25)27)14-18(26)20-10-11-21(24)30-20/h2-11,28H,12-14H2,1H3
InChIKeyDHEQQWCULIYTRW-UHFFFAOYSA-N
MW486.39 g/mol
LogP4.71
Rot. Bonds7

About 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one

3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one (PubChem CID 17172693) has the molecular formula C23H20BrNO4S and a molecular weight of 486.39 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one
PubChem CID17172693
Molecular FormulaC23H20BrNO4S
Molecular Weight486.39 g/mol
Exact Mass485.03
IUPAC Name3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one
SMILESCc1ccccc1OCCN1C(=O)C(O)(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIInChI=1S/C23H20BrNO4S/c1-15-6-2-5-9-19(15)29-13-12-25-17-8-4-3-7-16(17)23(28,22(25)27)14-18(26)20-10-11-21(24)30-20/h2-11,28H,12-14H2,1H3
InChIKeyDHEQQWCULIYTRW-UHFFFAOYSA-N
XLogP4.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.39
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one (CID 17172693) is 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one is Cc1ccccc1OCCN1C(=O)C(O)(CC(=O)c2ccc(Br)s2)c2ccccc21.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one?
The InChIKey is DHEQQWCULIYTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO4S/c1-15-6-2-5-9-19(15)29-13-12-25-17-8-4-3-7-16(17)23(28,22(25)27)14-18(26)20-10-11-21(24)30-20/h2-11,28H,12-14H2,1H3.
What are the key properties of 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one?
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one has a molecular weight of 486.39 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one is sourced from PubChem (CID 17172693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).