(3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide

C22H20N4O3 — CID 135913082

IUPAC(3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESC=CCn1c(O)c(/N=N/C(=O)[C@H]2C(=O)NC[C@@H]2c2ccccc2)c2ccccc21
InChIInChI=1S/C22H20N4O3/c1-2-12-26-17-11-7-6-10-15(17)19(22(26)29)24-25-21(28)18-16(13-23-20(18)27)14-8-4-3-5-9-14/h2-11,16,18,29H,1,12-13H2,(H,23,27)/b25-24+/t16-,18-/m1/s1
InChIKeyHCRFZUDJDUFIKT-ZXUQHISHSA-N
MW388.43 g/mol
LogP3.67
Rot. Bonds5

About (3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide

(3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide (PubChem CID 135913082) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is (3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
PubChem CID135913082
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name(3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
SMILESC=CCn1c(O)c(/N=N/C(=O)[C@H]2C(=O)NC[C@@H]2c2ccccc2)c2ccccc21
InChIInChI=1S/C22H20N4O3/c1-2-12-26-17-11-7-6-10-15(17)19(22(26)29)24-25-21(28)18-16(13-23-20(18)27)14-8-4-3-5-9-14/h2-11,16,18,29H,1,12-13H2,(H,23,27)/b25-24+/t16-,18-/m1/s1
InChIKeyHCRFZUDJDUFIKT-ZXUQHISHSA-N
XLogP3.67
TPSA96.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135554869
(3S,4R)-N-[2-hydroxy-1-(2-phenylethyl)indol-3-yl]imino-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135899334
1-N,4-N-bis[(2-hydroxy-1-prop-2-enylindol-3-yl)imino]benzene-1,4-dicarboxamide
CID 1048805
methyl N-(2-hydroxy-1-prop-2-enylindol-3-yl)iminocarbamodithioate
CID 1221715
(3S,4R)-N-[(5,7-dibromo-2-hydroxy-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135890918
(3R)-4-phenyl-3-prop-2-enoylpyrrolidin-2-one
CID 141255561
(3S,4R)-N-[(2-hydroxy-5-nitro-1H-indol-3-yl)imino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 135829483
1-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-3-propylthiourea
CID 135597210
N'-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-N-(4-nitrophenyl)oxamide
CID 3101776
N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-4-methylbenzenesulfonamide
CID 1098404
N-[2-[(2-hydroxy-1-prop-2-enylindol-3-yl)diazenyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 1393033
trans-(1S,2S)-N-(1-benzyl-2-hydroxyindol-3-yl)imino-2-(4-tert-butylphenyl)cyclopropane-1-carboxamide
CID 135913127

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide (CID 135913082) is (3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide is C=CCn1c(O)c(/N=N/C(=O)[C@H]2C(=O)NC[C@@H]2c2ccccc2)c2ccccc21.
What is the InChIKey of (3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide?
The InChIKey is HCRFZUDJDUFIKT-ZXUQHISHSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-2-12-26-17-11-7-6-10-15(17)19(22(26)29)24-25-21(28)18-16(13-23-20(18)27)14-8-4-3-5-9-14/h2-11,16,18,29H,1,12-13H2,(H,23,27)/b25-24+/t16-,18-/m1/s1.
What are the key properties of (3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide?
(3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2-hydroxy-1-prop-2-enylindol-3-yl)imino-2-oxo-4-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 135913082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).