[1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

C21H28ClNO — CID 90464183

IUPAC[1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)c2cn(CCCCCCl)c3ccccc23)C1(C)C
InChIInChI=1S/C21H28ClNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3
InChIKeyCKIOITGXSRFWIS-UHFFFAOYSA-N
MW345.91 g/mol
LogP5.92
Rot. Bonds7

About [1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

[1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 90464183) has the molecular formula C21H28ClNO and a molecular weight of 345.91 g/mol. Its IUPAC name is [1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID90464183
Molecular FormulaC21H28ClNO
Molecular Weight345.91 g/mol
Exact Mass345.19
IUPAC Name[1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)c2cn(CCCCCCl)c3ccccc23)C1(C)C
InChIInChI=1S/C21H28ClNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3
InChIKeyCKIOITGXSRFWIS-UHFFFAOYSA-N
XLogP5.92
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.91
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 90464183) is [1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is CC1(C)C(C(=O)c2cn(CCCCCCl)c3ccccc23)C1(C)C.
What is the InChIKey of [1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is CKIOITGXSRFWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3.
What are the key properties of [1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 345.91 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloropentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 90464183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).