(3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione

C19H23N3O3 — CID 118734977

IUPAC(3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C(O)[C@@H]1NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C19H23N3O3/c1-5-19(3,4)16-13(11-8-6-7-9-12(11)21-16)15(23)14-18(25)20-10(2)17(24)22-14/h5-10,14-15,21,23H,1H2,2-4H3,(H,20,25)(H,22,24)/t10-,14-,15?/m0/s1
InChIKeyWWTLLWSFFUIRKA-BNVJPMHFSA-N
MW341.41 g/mol
LogP1.67
Rot. Bonds4

About (3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione

(3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione (PubChem CID 118734977) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
PubChem CID118734977
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C(O)[C@@H]1NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C19H23N3O3/c1-5-19(3,4)16-13(11-8-6-7-9-12(11)21-16)15(23)14-18(25)20-10(2)17(24)22-14/h5-10,14-15,21,23H,1H2,2-4H3,(H,20,25)(H,22,24)/t10-,14-,15?/m0/s1
InChIKeyWWTLLWSFFUIRKA-BNVJPMHFSA-N
XLogP1.67
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 (3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione (CID 118734977) is (3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione is C=CC(C)(C)c1[nH]c2ccccc2c1C(O)[C@@H]1NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione?
The InChIKey is WWTLLWSFFUIRKA-BNVJPMHFSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-5-19(3,4)16-13(11-8-6-7-9-12(11)21-16)15(23)14-18(25)20-10(2)17(24)22-14/h5-10,14-15,21,23H,1H2,2-4H3,(H,20,25)(H,22,24)/t10-,14-,15?/m0/s1.
What are the key properties of (3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione?
(3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione has a molecular weight of 341.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-[hydroxy-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 118734977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).