(7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C19H21N3O3 — CID 101030387

IUPAC(7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CCN1C(=O)C2C[C@@H](O)CN2C(=O)C1Cc1c[nH]c2ccccc12
InChIInChI=1S/C19H21N3O3/c1-2-7-21-16(8-12-10-20-15-6-4-3-5-14(12)15)19(25)22-11-13(23)9-17(22)18(21)24/h2-6,10,13,16-17,20,23H,1,7-9,11H2/t13-,16?,17?/m1/s1
InChIKeyZKAJSJWQZLBZGH-NVPAJSRCSA-N
MW339.40 g/mol
LogP1.07
Rot. Bonds4

About (7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

(7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 101030387) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is (7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID101030387
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name(7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=CCN1C(=O)C2C[C@@H](O)CN2C(=O)C1Cc1c[nH]c2ccccc12
InChIInChI=1S/C19H21N3O3/c1-2-7-21-16(8-12-10-20-15-6-4-3-5-14(12)15)19(25)22-11-13(23)9-17(22)18(21)24/h2-6,10,13,16-17,20,23H,1,7-9,11H2/t13-,16?,17?/m1/s1
InChIKeyZKAJSJWQZLBZGH-NVPAJSRCSA-N
XLogP1.07
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S,9S,12R,14S)-3,9-dibenzyl-5,14-dihydroxy-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,8,11-trione
CID 167054681
(3S,6R,9S,12S,15S,18R,20R)-3,9-dibenzyl-20-hydroxy-6-(1H-indol-3-ylmethyl)-12,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 175738863
(3S,6S,9S,12R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 157079978
(3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 147053500
(3R,12S,15S,17R)-7-benzoyl-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131947943
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
3-benzyl-6-(1H-indol-3-ylmethyl)-1,4-dimethylpiperazine-2,5-dione
CID 163112973
(3aS,6aR)-2-(1H-indol-3-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 110126404
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-(piperidine-4-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131902767
(3R,12S,15S,17R)-12-benzyl-7-(cycloheptanecarbonyl)-17-hydroxy-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131907790
(3R,12S,15S,17R)-12-benzyl-17-hydroxy-3-(1H-indol-3-ylmethyl)-7-(1H-pyrrole-3-carbonyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone
CID 131915405
N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide
CID 56857647

Frequently Asked Questions

What is the IUPAC name of (7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 101030387) is (7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is C=CCN1C(=O)C2C[C@@H](O)CN2C(=O)C1Cc1c[nH]c2ccccc12.
What is the InChIKey of (7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is ZKAJSJWQZLBZGH-NVPAJSRCSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-2-7-21-16(8-12-10-20-15-6-4-3-5-14(12)15)19(25)22-11-13(23)9-17(22)18(21)24/h2-6,10,13,16-17,20,23H,1,7-9,11H2/t13-,16?,17?/m1/s1.
What are the key properties of (7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 339.40 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2-prop-2-enyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 101030387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).