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

C23H26N2O2 — CID 10546603

IUPAC[(2S,3aS,7aS)-2-(pyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccccc1)N1[C@H](C(=O)n2cccc2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C23H26N2O2/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/h1-3,6-9,12-13,17-21H,4-5,10-11,14-15H2/t17-,18-,19+,20-,21-/m0/s1
InChIKeyMASOCVYRNDTIKP-WHZJULEDSA-N
MW362.47 g/mol
LogP4.09
Rot. Bonds3

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

[(2S,3aS,7aS)-2-(pyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone (PubChem CID 10546603) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(2S,3aS,7aS)-2-(pyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-2-(pyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
PubChem CID10546603
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name[(2S,3aS,7aS)-2-(pyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccccc1)N1[C@H](C(=O)n2cccc2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C23H26N2O2/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/h1-3,6-9,12-13,17-21H,4-5,10-11,14-15H2/t17-,18-,19+,20-,21-/m0/s1
InChIKeyMASOCVYRNDTIKP-WHZJULEDSA-N
XLogP4.09
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-2-(pyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?
The IUPAC name of [(2S,3aS,7aS)-2-(pyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone (CID 10546603) is [(2S,3aS,7aS)-2-(pyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone.
What is the SMILES notation for [(2S,3aS,7aS)-2-(pyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?
The canonical SMILES for [(2S,3aS,7aS)-2-(pyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone is O=C([C@@H]1C[C@H]1c1ccccc1)N1[C@H](C(=O)n2cccc2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of [(2S,3aS,7aS)-2-(pyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?
The InChIKey is MASOCVYRNDTIKP-WHZJULEDSA-N. The full InChI is InChI=1S/C23H26N2O2/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/h1-3,6-9,12-13,17-21H,4-5,10-11,14-15H2/t17-,18-,19+,20-,21-/m0/s1.
What are the key properties of [(2S,3aS,7aS)-2-(pyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone?
[(2S,3aS,7aS)-2-(pyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone has a molecular weight of 362.47 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-2-(pyrrole-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone is sourced from PubChem (CID 10546603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).