[1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

C21H29NOS — CID 11501072

IUPAC[1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCSCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIInChI=1S/C21H29NOS/c1-20(2)19(21(20,3)4)18(23)16-14-22(12-8-9-13-24-5)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,8-9,12-13H2,1-5H3
InChIKeyNIMZZWGHIZCSPU-UHFFFAOYSA-N
MW343.54 g/mol
LogP5.65
Rot. Bonds7

About [1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

[1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 11501072) has the molecular formula C21H29NOS and a molecular weight of 343.54 g/mol. Its IUPAC name is [1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID11501072
Molecular FormulaC21H29NOS
Molecular Weight343.54 g/mol
Exact Mass343.20
IUPAC Name[1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCSCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIInChI=1S/C21H29NOS/c1-20(2)19(21(20,3)4)18(23)16-14-22(12-8-9-13-24-5)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,8-9,12-13H2,1-5H3
InChIKeyNIMZZWGHIZCSPU-UHFFFAOYSA-N
XLogP5.65
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.54
LogP ≤ 55.65
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 [1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 11501072) is [1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is CSCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21.
What is the InChIKey of [1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is NIMZZWGHIZCSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NOS/c1-20(2)19(21(20,3)4)18(23)16-14-22(12-8-9-13-24-5)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,8-9,12-13H2,1-5H3.
What are the key properties of [1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 343.54 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylsulfanylbutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 11501072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).