(3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione

C16H17N3O4 — CID 10591417

IUPAC(3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione
SMILESC=C1NC(=O)[C@H]([C@@H](C)[C@@]2(O)C(=O)N(C)c3ccccc32)NC1=O
InChIInChI=1S/C16H17N3O4/c1-8(12-14(21)17-9(2)13(20)18-12)16(23)10-6-4-5-7-11(10)19(3)15(16)22/h4-8,12,23H,2H2,1,3H3,(H,17,21)(H,18,20)/t8-,12+,16+/m1/s1
InChIKeyNTPFTKSDGMODKY-CVKUXFQVSA-N
MW315.33 g/mol
LogP-0.38
Rot. Bonds2

About (3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione

(3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione (PubChem CID 10591417) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione
PubChem CID10591417
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name(3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione
SMILESC=C1NC(=O)[C@H]([C@@H](C)[C@@]2(O)C(=O)N(C)c3ccccc32)NC1=O
InChIInChI=1S/C16H17N3O4/c1-8(12-14(21)17-9(2)13(20)18-12)16(23)10-6-4-5-7-11(10)19(3)15(16)22/h4-8,12,23H,2H2,1,3H3,(H,17,21)(H,18,20)/t8-,12+,16+/m1/s1
InChIKeyNTPFTKSDGMODKY-CVKUXFQVSA-N
XLogP-0.38
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione 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

3-hydroxy-3-(3-methylpiperidin-1-yl)-7-(trifluoromethyl)-1,3-dihydro-2H-indol-2-one
CID 22332436
Protubonine A
CID 53355699
2-[3-hydroxy-2-oxo-3-(2-oxo-6-phenyl-3,5-hexadien-1-yl)-2,3-dihydro-1H-indol-1-yl]acetamide
CID 5735867
N-[2-(5-acetamido-3-hydroxy-2-oxo-1H-indol-3-yl)ethyl]acetamide
CID 71452565
benzyl N-[(2S)-4-amino-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 145992780
NCGC00380403-01_C19H23N3O4_2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 6-acetyl-6,10b,11,11a-tetrahydro-10b-hydroxy-3-(2-methylpropyl)-
CID 75368795
3-Hydroxy-7-methyl-3-(3-methyl-piperidin-1-yl)-1,3-dihydro-indol-2-one
CID 3163240
7-ethyl-3-hydroxy-3-(3-methylpiperidin-1-yl)-1H-indol-2-one
CID 3163241
3-hydroxy-3-(3-methylpiperidin-1-yl)-5-nitro-1,3-dihydro-2H-indol-2-one
CID 24761568
Cladoquinazoline
CID 71725620
Epi-Cladoquinazoline
CID 71725621
3-hydroxy-3-[2-(methylamino)ethyl]-1H-indol-2-one
CID 10987427

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione?
The IUPAC name of (3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione (CID 10591417) is (3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione.
What is the SMILES notation for (3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione?
The canonical SMILES for (3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione is C=C1NC(=O)[C@H]([C@@H](C)[C@@]2(O)C(=O)N(C)c3ccccc32)NC1=O.
What is the InChIKey of (3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione?
The InChIKey is NTPFTKSDGMODKY-CVKUXFQVSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-8(12-14(21)17-9(2)13(20)18-12)16(23)10-6-4-5-7-11(10)19(3)15(16)22/h4-8,12,23H,2H2,1,3H3,(H,17,21)(H,18,20)/t8-,12+,16+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione?
(3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione has a molecular weight of 315.33 g/mol, XLogP of -0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[(3S)-3-hydroxy-1-methyl-2-oxoindol-3-yl]ethyl]-6-methylidenepiperazine-2,5-dione is sourced from PubChem (CID 10591417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).