1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone

C24H33N3O2 — CID 172667388

IUPAC1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)Cn3ccc4ccccc43)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C24H33N3O2/c1-25(2)22-11-19-13-27(14-20(19)12-23(22)29-16-17-7-8-17)24(28)15-26-10-9-18-5-3-4-6-21(18)26/h3-6,9-10,17,19-20,22-23H,7-8,11-16H2,1-2H3/t19-,20+,22-,23-/m1/s1
InChIKeySMCHOIUFNCBDFI-IRMYBRCSSA-N
MW395.55 g/mol
LogP3.24
Rot. Bonds6

About 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone

1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone (PubChem CID 172667388) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone
PubChem CID172667388
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)Cn3ccc4ccccc43)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C24H33N3O2/c1-25(2)22-11-19-13-27(14-20(19)12-23(22)29-16-17-7-8-17)24(28)15-26-10-9-18-5-3-4-6-21(18)26/h3-6,9-10,17,19-20,22-23H,7-8,11-16H2,1-2H3/t19-,20+,22-,23-/m1/s1
InChIKeySMCHOIUFNCBDFI-IRMYBRCSSA-N
XLogP3.24
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone with MolForge

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Related Compounds

2-indol-1-yl-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone
CID 124848062
1-[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-indol-1-ylethanone;acetic acid
CID 163333823
2-indol-1-yl-1-(3-methylpiperidin-1-yl)ethanone
CID 110702436
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-piperidin-4-ylphenyl)methanone;dihydrochloride
CID 172912749
2-indol-1-yl-1-pyrrolidin-1-ylethanone
CID 5191246
2-indol-1-yl-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 86971243
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-chloro-2-pyridinyl)methanone;formic acid
CID 172912215
1-(4-acetyl-6-hydroxy-1,4-diazepan-1-yl)-2-indol-1-ylethanone
CID 74249344
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-indol-1-ylacetate
CID 101189458
[6-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 172663089
[2-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 172667929
2-indol-1-yl-1-[(3S)-3-pyridazin-3-yloxypyrrolidin-1-yl]ethanone
CID 100620079

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone (CID 172667388) is 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone is CN(C)[C@@H]1C[C@@H]2CN(C(=O)Cn3ccc4ccccc43)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone?
The InChIKey is SMCHOIUFNCBDFI-IRMYBRCSSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-25(2)22-11-19-13-27(14-20(19)12-23(22)29-16-17-7-8-17)24(28)15-26-10-9-18-5-3-4-6-21(18)26/h3-6,9-10,17,19-20,22-23H,7-8,11-16H2,1-2H3/t19-,20+,22-,23-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone?
1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone has a molecular weight of 395.55 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-indol-1-ylethanone is sourced from PubChem (CID 172667388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).