(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one

C22H28N6O4 — CID 23901905

IUPAC(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one
SMILESC[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)Nc2ccc(N3CCNCC3=O)cc21
InChIInChI=1S/C22H28N6O4/c1-15(4-2-3-9-27-14-16(7-11-29)25-26-27)22(32)18-12-17(5-6-19(18)24-21(22)31)28-10-8-23-13-20(28)30/h2,4-6,12,14-15,23,29,32H,3,7-11,13H2,1H3,(H,24,31)/b4-2+/t15-,22+/m0/s1
InChIKeyQXICAUGMGBERCK-CLGHRCLESA-N
MW440.50 g/mol
LogP0.17
Rot. Bonds8

About (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one

(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one (PubChem CID 23901905) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one
PubChem CID23901905
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one
SMILESC[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)Nc2ccc(N3CCNCC3=O)cc21
InChIInChI=1S/C22H28N6O4/c1-15(4-2-3-9-27-14-16(7-11-29)25-26-27)22(32)18-12-17(5-6-19(18)24-21(22)31)28-10-8-23-13-20(28)30/h2,4-6,12,14-15,23,29,32H,3,7-11,13H2,1H3,(H,24,31)/b4-2+/t15-,22+/m0/s1
InChIKeyQXICAUGMGBERCK-CLGHRCLESA-N
XLogP0.17
TPSA132.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one?
The IUPAC name of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one (CID 23901905) is (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperazin-1-yl)-1H-indol-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]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one?
The canonical SMILES for (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one is C[C@@H](/C=C/CCn1cc(CCO)nn1)[C@]1(O)C(=O)Nc2ccc(N3CCNCC3=O)cc21.
What is the InChIKey of (3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one?
The InChIKey is QXICAUGMGBERCK-CLGHRCLESA-N. The full InChI is InChI=1S/C22H28N6O4/c1-15(4-2-3-9-27-14-16(7-11-29)25-26-27)22(32)18-12-17(5-6-19(18)24-21(22)31)28-10-8-23-13-20(28)30/h2,4-6,12,14-15,23,29,32H,3,7-11,13H2,1H3,(H,24,31)/b4-2+/t15-,22+/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]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one?
(3R)-3-hydroxy-3-[(E,2S)-6-[4-(2-hydroxyethyl)triazol-1-yl]hex-3-en-2-yl]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one has a molecular weight of 440.50 g/mol, XLogP of 0.17, 8 rotatable bonds, 4 hydrogen bond donors, and 8 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]-5-(2-oxopiperazin-1-yl)-1H-indol-2-one is sourced from PubChem (CID 23901905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).