[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone

C17H21N3O — CID 63749321

IUPAC[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)c3ccc4[nH]ccc4c3)C[C@@H]2C1
InChIInChI=1S/C17H21N3O/c18-15-3-1-13-9-20(10-14(13)8-15)17(21)12-2-4-16-11(7-12)5-6-19-16/h2,4-7,13-15,19H,1,3,8-10,18H2/t13-,14+,15?/m1/s1
InChIKeyAVDFQTXXEUHGKV-GNXJLENFSA-N
MW283.37 g/mol
LogP2.37
Rot. Bonds1

About [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone

[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone (PubChem CID 63749321) has the molecular formula C17H21N3O and a molecular weight of 283.37 g/mol. Its IUPAC name is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone
PubChem CID63749321
Molecular FormulaC17H21N3O
Molecular Weight283.37 g/mol
Exact Mass283.17
IUPAC Name[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone
SMILESNC1CC[C@@H]2CN(C(=O)c3ccc4[nH]ccc4c3)C[C@@H]2C1
InChIInChI=1S/C17H21N3O/c18-15-3-1-13-9-20(10-14(13)8-15)17(21)12-2-4-16-11(7-12)5-6-19-16/h2,4-7,13-15,19H,1,3,8-10,18H2/t13-,14+,15?/m1/s1
InChIKeyAVDFQTXXEUHGKV-GNXJLENFSA-N
XLogP2.37
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone 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

1H-indol-5-yl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185245
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-ethylphenyl)methanone
CID 43596222
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 115775238
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[3-(dimethylamino)phenyl]methanone
CID 43596235
[4-[(dimethylamino)methyl]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 63723758
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 112627387
[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 91768627
1H-indol-5-yl-[3-(triazol-1-ylmethyl)azetidin-1-yl]methanone
CID 126857921
(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-11-(1H-indole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 169421107
[(5aS,9aR)-4-(cyclopropylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(1H-indol-5-yl)methanone
CID 124787744
5-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1H-pyrazin-2-one
CID 43596062
[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-(1H-indol-5-yl)methanone
CID 70776536

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone?
The IUPAC name of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone (CID 63749321) is [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone.
What is the SMILES notation for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone?
The canonical SMILES for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone is NC1CC[C@@H]2CN(C(=O)c3ccc4[nH]ccc4c3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone?
The InChIKey is AVDFQTXXEUHGKV-GNXJLENFSA-N. The full InChI is InChI=1S/C17H21N3O/c18-15-3-1-13-9-20(10-14(13)8-15)17(21)12-2-4-16-11(7-12)5-6-19-16/h2,4-7,13-15,19H,1,3,8-10,18H2/t13-,14+,15?/m1/s1.
What are the key properties of [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone?
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone has a molecular weight of 283.37 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indol-5-yl)methanone is sourced from PubChem (CID 63749321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).