1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one

C21H16ClNO3S — CID 2956599

IUPAC1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(Cl)s1
InChIInChI=1S/C21H16ClNO3S/c22-19-11-10-18(27-19)17(24)12-21(26)15-8-4-5-9-16(15)23(20(21)25)13-14-6-2-1-3-7-14/h1-11,26H,12-13H2
InChIKeyNYDPTKQAGODLAQ-UHFFFAOYSA-N
MW397.88 g/mol
LogP4.41
Rot. Bonds5

About 1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one

1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one (PubChem CID 2956599) has the molecular formula C21H16ClNO3S and a molecular weight of 397.88 g/mol. Its IUPAC name is 1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one.

Molecular Properties

Compound Name1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
PubChem CID2956599
Molecular FormulaC21H16ClNO3S
Molecular Weight397.88 g/mol
Exact Mass397.05
IUPAC Name1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one
SMILESO=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(Cl)s1
InChIInChI=1S/C21H16ClNO3S/c22-19-11-10-18(27-19)17(24)12-21(26)15-8-4-5-9-16(15)23(20(21)25)13-14-6-2-1-3-7-14/h1-11,26H,12-13H2
InChIKeyNYDPTKQAGODLAQ-UHFFFAOYSA-N
XLogP4.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(3-phenylpropyl)indol-2-one
CID 40875194
(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2224257
(3R)-1-benzyl-3-hydroxy-3-phenacylindol-2-one
CID 7014468
4-[3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
CID 2945711
4-[(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
CID 2196529
(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ium-4-ylmethyl)indol-2-one
CID 7288175
(3R)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1425662
1-benzyl-3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]indol-2-one
CID 3150812
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 6589583
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 9350048
(3S)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357342
(3R)-1-benzyl-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]indol-2-one
CID 7357344

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The IUPAC name of 1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one (CID 2956599) is 1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one.
What is the SMILES notation for 1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The canonical SMILES for 1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one is O=C(CC1(O)C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(Cl)s1.
What is the InChIKey of 1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
The InChIKey is NYDPTKQAGODLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3S/c22-19-11-10-18(27-19)17(24)12-21(26)15-8-4-5-9-16(15)23(20(21)25)13-14-6-2-1-3-7-14/h1-11,26H,12-13H2.
What are the key properties of 1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one?
1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one has a molecular weight of 397.88 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxyindol-2-one is sourced from PubChem (CID 2956599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).