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

C23H30N2O2 — CID 67825568

IUPAC[(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone
SMILESO=C(C1CC2CCCCC2N1C(=O)[C@H]1C[C@@H]1c1ccccc1)N1CCCC1
InChIInChI=1S/C23H30N2O2/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/h1-3,8-9,17-21H,4-7,10-15H2/t17?,18-,19+,20?,21?/m1/s1
InChIKeyGIAAMKCACACNCN-YUJRMFEMSA-N
MW366.51 g/mol
LogP3.57
Rot. Bonds3

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

[(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone (PubChem CID 67825568) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is [(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone
PubChem CID67825568
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name[(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone
SMILESO=C(C1CC2CCCCC2N1C(=O)[C@H]1C[C@@H]1c1ccccc1)N1CCCC1
InChIInChI=1S/C23H30N2O2/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/h1-3,8-9,17-21H,4-7,10-15H2/t17?,18-,19+,20?,21?/m1/s1
InChIKeyGIAAMKCACACNCN-YUJRMFEMSA-N
XLogP3.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone?
The IUPAC name of [(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone (CID 67825568) is [(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone.
What is the SMILES notation for [(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone?
The canonical SMILES for [(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone is O=C(C1CC2CCCCC2N1C(=O)[C@H]1C[C@@H]1c1ccccc1)N1CCCC1.
What is the InChIKey of [(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone?
The InChIKey is GIAAMKCACACNCN-YUJRMFEMSA-N. The full InChI is InChI=1S/C23H30N2O2/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/h1-3,8-9,17-21H,4-7,10-15H2/t17?,18-,19+,20?,21?/m1/s1.
What are the key properties of [(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone?
[(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone has a molecular weight of 366.51 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-phenylcyclopropyl]-[2-(pyrrolidine-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methanone is sourced from PubChem (CID 67825568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).