3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

C23H29N3O3 — CID 98474413

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
SMILESCc1cc(CNC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c2[nH]c(C)c(C)c2c1
InChIInChI=1S/C23H29N3O3/c1-13-10-16(21-19(11-13)14(2)15(3)25-21)12-24-20(27)8-9-26-22(28)17-6-4-5-7-18(17)23(26)29/h10-11,17-18,25H,4-9,12H2,1-3H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyYMORHOCXDZQBOJ-QZTJIDSGSA-N
MW395.50 g/mol
LogP3.27
Rot. Bonds5

About 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide (PubChem CID 98474413) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
PubChem CID98474413
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
SMILESCc1cc(CNC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c2[nH]c(C)c(C)c2c1
InChIInChI=1S/C23H29N3O3/c1-13-10-16(21-19(11-13)14(2)15(3)25-21)12-24-20(27)8-9-26-22(28)17-6-4-5-7-18(17)23(26)29/h10-11,17-18,25H,4-9,12H2,1-3H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyYMORHOCXDZQBOJ-QZTJIDSGSA-N
XLogP3.27
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide with MolForge

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Related Compounds

(2R)-1-methylsulfonyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrrolidine-2-carboxamide
CID 95502882
2-(4-oxo-1,3-thiazolidin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
CID 51093568
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide
CID 47080291
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 9483290
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 8810719
N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(2-methylphenyl)ethyl]propanamide
CID 9100919
N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide
CID 71936903
1-[(2S)-butan-2-yl]-3-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]urea
CID 95557957
2-piperidin-1-yl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyridine-3-carboxamide
CID 47080290
2-(3,4-dimethoxyphenyl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
CID 56878946
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-phenoxyphenyl)methyl]propanamide
CID 55688806

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide?
The IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide (CID 98474413) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide is Cc1cc(CNC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c2[nH]c(C)c(C)c2c1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide?
The InChIKey is YMORHOCXDZQBOJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-13-10-16(21-19(11-13)14(2)15(3)25-21)12-24-20(27)8-9-26-22(28)17-6-4-5-7-18(17)23(26)29/h10-11,17-18,25H,4-9,12H2,1-3H3,(H,24,27)/t17-,18-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide has a molecular weight of 395.50 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]propanamide is sourced from PubChem (CID 98474413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).