(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one

C21H26N4O3 — CID 23874086

IUPAC(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CCn2cc(CCO)nn2)c2ccccc21
InChIInChI=1S/C21H26N4O3/c1-3-12-25-19-10-5-4-9-18(19)21(28,20(25)27)16(2)8-6-7-13-24-15-17(11-14-26)22-23-24/h3-6,8-10,15-16,26,28H,1,7,11-14H2,2H3/b8-6+/t16-,21+/m0/s1
InChIKeyGXQATUHWFCNBQU-ZITAYMCYSA-N
MW382.46 g/mol
LogP1.82
Rot. Bonds9

About (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one

(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one (PubChem CID 23874086) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one
PubChem CID23874086
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one
SMILESC=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CCn2cc(CCO)nn2)c2ccccc21
InChIInChI=1S/C21H26N4O3/c1-3-12-25-19-10-5-4-9-18(19)21(28,20(25)27)16(2)8-6-7-13-24-15-17(11-14-26)22-23-24/h3-6,8-10,15-16,26,28H,1,7,11-14H2,2H3/b8-6+/t16-,21+/m0/s1
InChIKeyGXQATUHWFCNBQU-ZITAYMCYSA-N
XLogP1.82
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-1-prop-2-enylindol-2-one
CID 23817597
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopyrrolidin-1-yl)-1-prop-2-enylindol-2-one
CID 23930028
(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)-1-prop-2-enylindol-2-one
CID 23874089
N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-prop-2-enylindol-5-yl]-2-(1H-indol-3-yl)acetamide
CID 23930029
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]indol-2-one
CID 23817813
1-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
CID 23985789
3-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-1,3-oxazolidin-2-one
CID 23817819
1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]-3,4-dihydroquinolin-2-one
CID 23985895
1-[3-[[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-1-yl]methyl]phenyl]benzo[cd]indol-2-one
CID 23874350
N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-methyl-2-oxoindol-5-yl]-N-phenylformamide
CID 23817588
1-[(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxoindol-5-yl]benzo[cd]indol-2-one
CID 23846487
1-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-1-[[3-(2-oxo-3,4-dihydroquinolin-1-yl)phenyl]methyl]indol-5-yl]-3,4-dihydroquinolin-2-one
CID 23846258

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one?
The IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one (CID 23874086) is (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one.
What is the SMILES notation for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one is C=CCN1C(=O)[C@@](O)([C@@H](C)/C=C/CCn2cc(CCO)nn2)c2ccccc21.
What is the InChIKey of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one?
The InChIKey is GXQATUHWFCNBQU-ZITAYMCYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-3-12-25-19-10-5-4-9-18(19)21(28,20(25)27)16(2)8-6-7-13-24-15-17(11-14-26)22-23-24/h3-6,8-10,15-16,26,28H,1,7,11-14H2,2H3/b8-6+/t16-,21+/m0/s1.
What are the key properties of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one?
(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one has a molecular weight of 382.46 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-prop-2-enylindol-2-one is sourced from PubChem (CID 23874086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).