[(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone

C23H28N2O2 — CID 10570798

IUPAC[(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone
SMILESO=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C1CC1c1ccccc1)N1C=CCC1
InChIInChI=1S/C23H28N2O2/c26-22(19-15-18(19)16-8-2-1-3-9-16)25-20-11-5-4-10-17(20)14-21(25)23(27)24-12-6-7-13-24/h1-3,6,8-9,12,17-21H,4-5,7,10-11,13-15H2/t17-,18?,19?,20-,21-/m0/s1
InChIKeyCAVWQUMKHKUJAO-WMCAYINRSA-N
MW364.49 g/mol
LogP3.70
Rot. Bonds3

About [(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone

[(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone (PubChem CID 10570798) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone
PubChem CID10570798
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name[(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone
SMILESO=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C1CC1c1ccccc1)N1C=CCC1
InChIInChI=1S/C23H28N2O2/c26-22(19-15-18(19)16-8-2-1-3-9-16)25-20-11-5-4-10-17(20)14-21(25)23(27)24-12-6-7-13-24/h1-3,6,8-9,12,17-21H,4-5,7,10-11,13-15H2/t17-,18?,19?,20-,21-/m0/s1
InChIKeyCAVWQUMKHKUJAO-WMCAYINRSA-N
XLogP3.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone
CID 67825568
[(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 57086289
1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169141
methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 56807396
[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone
CID 10547823
(2-phenylcyclopropyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 5331349
(3-hydroxypiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 78971302
[(3R)-3-aminopiperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 102978507
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)methanone
CID 120660054
1-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354443
(4-hydroxy-3-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 114501442
[(2R)-2-ethylpiperidin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 124714524

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone?
The IUPAC name of [(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone (CID 10570798) is [(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone.
What is the SMILES notation for [(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone?
The canonical SMILES for [(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone is O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)C1CC1c1ccccc1)N1C=CCC1.
What is the InChIKey of [(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone?
The InChIKey is CAVWQUMKHKUJAO-WMCAYINRSA-N. The full InChI is InChI=1S/C23H28N2O2/c26-22(19-15-18(19)16-8-2-1-3-9-16)25-20-11-5-4-10-17(20)14-21(25)23(27)24-12-6-7-13-24/h1-3,6,8-9,12,17-21H,4-5,7,10-11,13-15H2/t17-,18?,19?,20-,21-/m0/s1.
What are the key properties of [(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone?
[(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone has a molecular weight of 364.49 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-2-(2,3-dihydropyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2-phenylcyclopropyl)methanone is sourced from PubChem (CID 10570798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).