4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile

C18H15BrN2O3S — CID 2195982

IUPAC4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIInChI=1S/C18H15BrN2O3S/c19-16-8-7-15(25-16)14(22)11-18(24)12-5-1-2-6-13(12)21(17(18)23)10-4-3-9-20/h1-2,5-8,24H,3-4,10-11H2/t18-/m1/s1
InChIKeyHDICVUDXTLRINE-GOSISDBHSA-N
MW419.30 g/mol
LogP3.62
Rot. Bonds6

About 4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile

4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile (PubChem CID 2195982) has the molecular formula C18H15BrN2O3S and a molecular weight of 419.30 g/mol. Its IUPAC name is 4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
PubChem CID2195982
Molecular FormulaC18H15BrN2O3S
Molecular Weight419.30 g/mol
Exact Mass418.00
IUPAC Name4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21
InChIInChI=1S/C18H15BrN2O3S/c19-16-8-7-15(25-16)14(22)11-18(24)12-5-1-2-6-13(12)21(17(18)23)10-4-3-9-20/h1-2,5-8,24H,3-4,10-11H2/t18-/m1/s1
InChIKeyHDICVUDXTLRINE-GOSISDBHSA-N
XLogP3.62
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
4-[3-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]butanenitrile
CID 2989913
4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile
CID 7276304
4-[3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile
CID 3371364
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-methylindol-2-one
CID 1330612
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-enylindol-2-one
CID 2968130
3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[2-(2-methylphenoxy)ethyl]indol-2-one
CID 17172693
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-[(4-methylphenyl)methyl]indol-2-one
CID 6589583
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(morpholin-4-ylmethyl)indol-2-one
CID 1425650
(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-[(3-fluorophenyl)methyl]-3-hydroxyindol-2-one
CID 40878367
(3S)-5-bromo-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-(2-phenylethyl)indol-2-one
CID 98168710

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile?
The IUPAC name of 4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile (CID 2195982) is 4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile.
What is the SMILES notation for 4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile?
The canonical SMILES for 4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile is N#CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)s2)c2ccccc21.
What is the InChIKey of 4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile?
The InChIKey is HDICVUDXTLRINE-GOSISDBHSA-N. The full InChI is InChI=1S/C18H15BrN2O3S/c19-16-8-7-15(25-16)14(22)11-18(24)12-5-1-2-6-13(12)21(17(18)23)10-4-3-9-20/h1-2,5-8,24H,3-4,10-11H2/t18-/m1/s1.
What are the key properties of 4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile?
4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile has a molecular weight of 419.30 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile is sourced from PubChem (CID 2195982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).