(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

C22H28N4O4 — CID 23817597

IUPAC(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
SMILESC=CCN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(OC)ccc21
InChIInChI=1S/C22H28N4O4/c1-4-11-26-20-9-8-18(30-3)14-19(20)22(29,21(26)28)16(2)7-5-6-12-25-15-17(10-13-27)23-24-25/h4-5,7-9,14-16,27,29H,1,6,10-13H2,2-3H3/b7-5+/t16-,22+/m1/s1
InChIKeyAPZJVEAXGPLWJC-QYUAPJNHSA-N
MW412.49 g/mol
LogP1.82
Rot. Bonds10

About (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

(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 (PubChem CID 23817597) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23817597
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name(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
SMILESC=CCN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(OC)ccc21
InChIInChI=1S/C22H28N4O4/c1-4-11-26-20-9-8-18(30-3)14-19(20)22(29,21(26)28)16(2)7-5-6-12-25-15-17(10-13-27)23-24-25/h4-5,7-9,14-16,27,29H,1,6,10-13H2,2-3H3/b7-5+/t16-,22+/m1/s1
InChIKeyAPZJVEAXGPLWJC-QYUAPJNHSA-N
XLogP1.82
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]indol-2-one
CID 23846409
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
4-[4-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]-1,4-benzoxazin-3-one
CID 23957924
N-[(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-[(4-methoxybenzoyl)amino]phenyl]methyl]-2-oxoindol-5-yl]-4-methoxybenzamide
CID 23759827
5-[3-[[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-methoxy-2-oxoindol-1-yl]methyl]phenyl]benzo[b][1,4]benzoxazepin-6-one
CID 23985800
(3R)-1-benzyl-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(3-methoxy-2-oxo-1-pyridinyl)indol-2-one
CID 23788999
(3S)-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[(4-iodophenyl)methyl]-5-nitroindol-2-one
CID 23902198
(3S)-5-chloro-3-hydroxy-3-[(E,2R)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]indol-2-one
CID 23759983
methyl 5-[(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-2-oxo-5-(2-oxo-1,3-oxazolidin-3-yl)indol-1-yl]pentanoate
CID 23759692

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1C(=O)[C@](O)([C@H](C)/C=C/CCn2cc(CCO)nn2)c2cc(OC)ccc21.
What is the InChIKey of (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?
The InChIKey is APZJVEAXGPLWJC-QYUAPJNHSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-4-11-26-20-9-8-18(30-3)14-19(20)22(29,21(26)28)16(2)7-5-6-12-25-15-17(10-13-27)23-24-25/h4-5,7-9,14-16,27,29H,1,6,10-13H2,2-3H3/b7-5+/t16-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 412.49 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23817597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).