1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide

C30H43IN2O2 — CID 144686173

IUPAC1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide
SMILESC=CCC.CCC(=O)N1CCc2ccccc21.CCCC(=O)N1CCCC1Cc1ccccc1.I
InChIInChI=1S/C15H21NO.C11H13NO.C4H8.HI/c1-2-7-15(17)16-11-6-10-14(16)12-13-8-4-3-5-9-13;1-2-11(13)12-8-7-9-5-3-4-6-10(9)12;1-3-4-2;/h3-5,8-9,14H,2,6-7,10-12H2,1H3;3-6H,2,7-8H2,1H3;3H,1,4H2,2H3;1H
InChIKeyDORWQPIAZPGIQZ-UHFFFAOYSA-N
MW590.59 g/mol
LogP7.21
Rot. Bonds6

About 1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide

1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide (PubChem CID 144686173) has the molecular formula C30H43IN2O2 and a molecular weight of 590.59 g/mol. Its IUPAC name is 1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide.

Molecular Properties

Compound Name1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide
PubChem CID144686173
Molecular FormulaC30H43IN2O2
Molecular Weight590.59 g/mol
Exact Mass590.24
IUPAC Name1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide
SMILESC=CCC.CCC(=O)N1CCc2ccccc21.CCCC(=O)N1CCCC1Cc1ccccc1.I
InChIInChI=1S/C15H21NO.C11H13NO.C4H8.HI/c1-2-7-15(17)16-11-6-10-14(16)12-13-8-4-3-5-9-13;1-2-11(13)12-8-7-9-5-3-4-6-10(9)12;1-3-4-2;/h3-5,8-9,14H,2,6-7,10-12H2,1H3;3-6H,2,7-8H2,1H3;3H,1,4H2,2H3;1H
InChIKeyDORWQPIAZPGIQZ-UHFFFAOYSA-N
XLogP7.21
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide?
The IUPAC name of 1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide (CID 144686173) is 1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide.
What is the SMILES notation for 1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide?
The canonical SMILES for 1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide is C=CCC.CCC(=O)N1CCc2ccccc21.CCCC(=O)N1CCCC1Cc1ccccc1.I.
What is the InChIKey of 1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide?
The InChIKey is DORWQPIAZPGIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO.C11H13NO.C4H8.HI/c1-2-7-15(17)16-11-6-10-14(16)12-13-8-4-3-5-9-13;1-2-11(13)12-8-7-9-5-3-4-6-10(9)12;1-3-4-2;/h3-5,8-9,14H,2,6-7,10-12H2,1H3;3-6H,2,7-8H2,1H3;3H,1,4H2,2H3;1H.
What are the key properties of 1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide?
1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide has a molecular weight of 590.59 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylpyrrolidin-1-yl)butan-1-one;but-1-ene;1-(2,3-dihydroindol-1-yl)propan-1-one;hydroiodide is sourced from PubChem (CID 144686173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).