6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one

C22H29NO2 — CID 11522943

IUPAC6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one
SMILESCC(=O)CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIInChI=1S/C22H29NO2/c1-15(24)10-8-9-13-23-14-17(16-11-6-7-12-18(16)23)19(25)20-21(2,3)22(20,4)5/h6-7,11-12,14,20H,8-10,13H2,1-5H3
InChIKeyRRANDYHKXBZJMN-UHFFFAOYSA-N
MW339.48 g/mol
LogP5.27
Rot. Bonds7

About 6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one

6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one (PubChem CID 11522943) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one.

Molecular Properties

Compound Name6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one
PubChem CID11522943
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one
SMILESCC(=O)CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIInChI=1S/C22H29NO2/c1-15(24)10-8-9-13-23-14-17(16-11-6-7-12-18(16)23)19(25)20-21(2,3)22(20,4)5/h6-7,11-12,14,20H,8-10,13H2,1-5H3
InChIKeyRRANDYHKXBZJMN-UHFFFAOYSA-N
XLogP5.27
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one?
The IUPAC name of 6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one (CID 11522943) is 6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one.
What is the SMILES notation for 6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one?
The canonical SMILES for 6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one is CC(=O)CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21.
What is the InChIKey of 6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one?
The InChIKey is RRANDYHKXBZJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-15(24)10-8-9-13-23-14-17(16-11-6-7-12-18(16)23)19(25)20-21(2,3)22(20,4)5/h6-7,11-12,14,20H,8-10,13H2,1-5H3.
What are the key properties of 6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one?
6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one has a molecular weight of 339.48 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]hexan-2-one is sourced from PubChem (CID 11522943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).