(3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C22H25N3O3 — CID 138384183

IUPAC(3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCN1CC[C@@H]2CN(C(=O)Cn3cc(C(=O)C4CC4)c4ccccc43)C[C@@H]2C1=O
InChIInChI=1S/C22H25N3O3/c1-23-9-8-15-10-25(11-17(15)22(23)28)20(26)13-24-12-18(21(27)14-6-7-14)16-4-2-3-5-19(16)24/h2-5,12,14-15,17H,6-11,13H2,1H3/t15-,17+/m1/s1
InChIKeyPSVWULIIVCQEIO-WBVHZDCISA-N
MW379.46 g/mol
LogP2.17
Rot. Bonds4

About (3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 138384183) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID138384183
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCN1CC[C@@H]2CN(C(=O)Cn3cc(C(=O)C4CC4)c4ccccc43)C[C@@H]2C1=O
InChIInChI=1S/C22H25N3O3/c1-23-9-8-15-10-25(11-17(15)22(23)28)20(26)13-24-12-18(21(27)14-6-7-14)16-4-2-3-5-19(16)24/h2-5,12,14-15,17H,6-11,13H2,1H3/t15-,17+/m1/s1
InChIKeyPSVWULIIVCQEIO-WBVHZDCISA-N
XLogP2.17
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one 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

2-[3-(cyclohexanecarbonyl)indol-1-yl]-1-pyrrolidin-1-ylethanone
CID 654893
2-[3-(cyclopropanecarbonyl)indol-1-yl]-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 963220
2-[3-(cyclopropanecarbonyl)indol-1-yl]-1-[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]ethanone
CID 135112836
2-[3-(cyclopropanecarbonyl)indol-1-yl]-N-methyl-N-phenylacetamide
CID 21370258
1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide
CID 56878336
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
2-[3-(cyclopropanecarbonyl)indol-1-yl]-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 169421751
2-[3-(cyclohexanecarbonyl)indol-1-yl]acetate
CID 3428348
2,2-dimethyl-1-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]propan-1-one
CID 1095445
N-tert-butyl-2-[3-(cyclohexanecarbonyl)indol-1-yl]acetamide
CID 955482
(3aR,7aS)-5-methyl-2-[2-[(4-methylphenyl)methyl]benzoyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138382847
(3aR,7aS)-5-methyl-2-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138379735

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 138384183) is (3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is CN1CC[C@@H]2CN(C(=O)Cn3cc(C(=O)C4CC4)c4ccccc43)C[C@@H]2C1=O.
What is the InChIKey of (3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is PSVWULIIVCQEIO-WBVHZDCISA-N. The full InChI is InChI=1S/C22H25N3O3/c1-23-9-8-15-10-25(11-17(15)22(23)28)20(26)13-24-12-18(21(27)14-6-7-14)16-4-2-3-5-19(16)24/h2-5,12,14-15,17H,6-11,13H2,1H3/t15-,17+/m1/s1.
What are the key properties of (3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 379.46 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[2-[3-(cyclopropanecarbonyl)indol-1-yl]acetyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 138384183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).