4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile

C19H17N3O3 — CID 7276304

IUPAC4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)[C@](O)(CC(=O)c2ccncc2)c2ccccc21
InChIInChI=1S/C19H17N3O3/c20-9-3-4-12-22-16-6-2-1-5-15(16)19(25,18(22)24)13-17(23)14-7-10-21-11-8-14/h1-2,5-8,10-11,25H,3-4,12-13H2/t19-/m0/s1
InChIKeyMXXFPDWFNYIEMX-IBGZPJMESA-N
MW335.36 g/mol
LogP2.19
Rot. Bonds6

About 4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile

4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile (PubChem CID 7276304) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile
PubChem CID7276304
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)[C@](O)(CC(=O)c2ccncc2)c2ccccc21
InChIInChI=1S/C19H17N3O3/c20-9-3-4-12-22-16-6-2-1-5-15(16)19(25,18(22)24)13-17(23)14-7-10-21-11-8-14/h1-2,5-8,10-11,25H,3-4,12-13H2/t19-/m0/s1
InChIKeyMXXFPDWFNYIEMX-IBGZPJMESA-N
XLogP2.19
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.19
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-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile
CID 3371364
1-ethyl-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 4271426
4-[3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
CID 2945711
4-[(3R)-3-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-3-hydroxy-2-oxoindol-1-yl]butanenitrile
CID 2195982
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
(3S)-1-[(4-chlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 2056687
(3R)-3-hydroxy-1-[(4-methylphenyl)methyl]-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 7270821
3-hydroxy-1-[(2-methylphenyl)methyl]-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 2927717
3-hydroxy-3-phenacyl-1-(3-phenylpropyl)indol-2-one
CID 3692201
ethyl 2-[(3R)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]acetate
CID 1320412
(3R)-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]-1-(3-phenylpropyl)indol-2-one
CID 40875161

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile?
The IUPAC name of 4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile (CID 7276304) is 4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile.
What is the SMILES notation for 4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile?
The canonical SMILES for 4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile is N#CCCCN1C(=O)[C@](O)(CC(=O)c2ccncc2)c2ccccc21.
What is the InChIKey of 4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile?
The InChIKey is MXXFPDWFNYIEMX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17N3O3/c20-9-3-4-12-22-16-6-2-1-5-15(16)19(25,18(22)24)13-17(23)14-7-10-21-11-8-14/h1-2,5-8,10-11,25H,3-4,12-13H2/t19-/m0/s1.
What are the key properties of 4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile?
4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile has a molecular weight of 335.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-hydroxy-2-oxo-3-(2-oxo-2-pyridin-4-ylethyl)indol-1-yl]butanenitrile is sourced from PubChem (CID 7276304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).