(3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C25H24N2O5 — CID 98157789

IUPAC(3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc2c(c1)[C@](O)(CC(=O)c1cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c1)C(=O)N2
InChIInChI=1S/C25H24N2O5/c1-14-9-10-20-19(11-14)25(32,24(31)26-20)13-21(28)15-5-4-6-16(12-15)27-22(29)17-7-2-3-8-18(17)23(27)30/h4-6,9-12,17-18,32H,2-3,7-8,13H2,1H3,(H,26,31)/t17-,18+,25-/m1/s1
InChIKeyLGVKFEIWERXAHA-FUMQJTLXSA-N
MW432.48 g/mol
LogP3.09
Rot. Bonds4

About (3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98157789) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98157789
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCc1ccc2c(c1)[C@](O)(CC(=O)c1cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c1)C(=O)N2
InChIInChI=1S/C25H24N2O5/c1-14-9-10-20-19(11-14)25(32,24(31)26-20)13-21(28)15-5-4-6-16(12-15)27-22(29)17-7-2-3-8-18(17)23(27)30/h4-6,9-12,17-18,32H,2-3,7-8,13H2,1H3,(H,26,31)/t17-,18+,25-/m1/s1
InChIKeyLGVKFEIWERXAHA-FUMQJTLXSA-N
XLogP3.09
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-hydroxy-5-methyl-3-phenacyl-1H-indol-2-one
CID 682358
(3R)-3-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-methyl-1H-indol-2-one
CID 957709
3-[2-(2-fluorophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 46360620
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-3-hydroxy-5-methyl-1H-indol-2-one
CID 1320855
3-hydroxy-5-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-1H-indol-2-one
CID 3149315
(3-methylphenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 2917662
3,5-dihydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 72734849
(3R)-5-fluoro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 1425817
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N,N-dipropylbenzamide
CID 19133305
(3S)-3-hydroxy-3-[2-oxo-2-[3-(tetrazol-1-yl)phenyl]ethyl]-1H-indol-2-one
CID 717939
5-fluoro-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 2944765
(3R)-5-bromo-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 785764

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98157789) is (3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is Cc1ccc2c(c1)[C@](O)(CC(=O)c1cccc(N3C(=O)[C@H]4CCCC[C@H]4C3=O)c1)C(=O)N2.
What is the InChIKey of (3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is LGVKFEIWERXAHA-FUMQJTLXSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-14-9-10-20-19(11-14)25(32,24(31)26-20)13-21(28)15-5-4-6-16(12-15)27-22(29)17-7-2-3-8-18(17)23(27)30/h4-6,9-12,17-18,32H,2-3,7-8,13H2,1H3,(H,26,31)/t17-,18+,25-/m1/s1.
What are the key properties of (3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 432.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[3-[2-[(3R)-3-hydroxy-5-methyl-2-oxo-1H-indol-3-yl]acetyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98157789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).