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

C24H32N2O2 — CID 10547823

IUPAC[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone
SMILESO=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@H]1Cc1ccccc1)N1CCCC1
InChIInChI=1S/C24H32N2O2/c27-23(20-15-19(20)14-17-8-2-1-3-9-17)26-21-11-5-4-10-18(21)16-22(26)24(28)25-12-6-7-13-25/h1-3,8-9,18-22H,4-7,10-16H2/t18-,19+,20+,21-,22-/m0/s1
InChIKeyZJOORZKUCNVYHT-MNVIUDHYSA-N
MW380.53 g/mol
LogP3.65
Rot. Bonds4

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

[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone (PubChem CID 10547823) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is [(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone
PubChem CID10547823
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone
SMILESO=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@H]1Cc1ccccc1)N1CCCC1
InChIInChI=1S/C24H32N2O2/c27-23(20-15-19(20)14-17-8-2-1-3-9-17)26-21-11-5-4-10-18(21)16-22(26)24(28)25-12-6-7-13-25/h1-3,8-9,18-22H,4-7,10-16H2/t18-,19+,20+,21-,22-/m0/s1
InChIKeyZJOORZKUCNVYHT-MNVIUDHYSA-N
XLogP3.65
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone with MolForge

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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
1-[1-(2-phenylacetyl)piperidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136890
1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6,6,6-trifluoro-5-phenylhexan-1-one
CID 10671271
1-[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-5,5,5-trifluoro-4-phenylpentan-1-one
CID 10789065
1-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)piperidine-4-carboxamide
CID 119109669
1-(1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354443
[(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-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119544723
[(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
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
(2S,3aR,7aS)-1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 100837307
(2S,3aS,7aS)-1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 100837306

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone?
The IUPAC name of [(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) is [(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone.
What is the SMILES notation for [(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone?
The canonical SMILES for [(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone is O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H]1C[C@H]1Cc1ccccc1)N1CCCC1.
What is the InChIKey of [(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone?
The InChIKey is ZJOORZKUCNVYHT-MNVIUDHYSA-N. The full InChI is InChI=1S/C24H32N2O2/c27-23(20-15-19(20)14-17-8-2-1-3-9-17)26-21-11-5-4-10-18(21)16-22(26)24(28)25-12-6-7-13-25/h1-3,8-9,18-22H,4-7,10-16H2/t18-,19+,20+,21-,22-/m0/s1.
What are the key properties of [(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone?
[(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone has a molecular weight of 380.53 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2S)-2-benzylcyclopropyl]methanone is sourced from PubChem (CID 10547823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).