[1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

C21H28BrNO — CID 169435072

IUPAC[1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILES[2H]C([2H])(Br)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])n1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIInChI=1S/C21H28BrNO/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/i5D2,8D2,9D2,12D2,13D2
InChIKeyHEWSXAZQMCDEMO-LMNHOEEKSA-N
MW400.43 g/mol
LogP6.07
Rot. Bonds7

About [1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

[1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 169435072) has the molecular formula C21H28BrNO and a molecular weight of 400.43 g/mol. Its IUPAC name is [1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID169435072
Molecular FormulaC21H28BrNO
Molecular Weight400.43 g/mol
Exact Mass399.20
IUPAC Name[1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILES[2H]C([2H])(Br)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])n1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIInChI=1S/C21H28BrNO/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/i5D2,8D2,9D2,12D2,13D2
InChIKeyHEWSXAZQMCDEMO-LMNHOEEKSA-N
XLogP6.07
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 169447606
[1-(4-hydroxybutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11580465
[1-(2-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 132989410
[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11559687
5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid
CID 86268508
[1-[(2R)-2,3-dihydroxypropyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11681218
[1-(4-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 91736656
[1-[2-(azepan-1-yl)ethyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11537904
[1-(oxolan-3-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11529923
N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide
CID 90464187
[1-(2,2,3,3,4,4,4-heptadeuteriobutyl)indol-3-yl]-naphthalen-1-ylmethanone
CID 53394763
2-(3-acetylindol-1-yl)acetaldehyde
CID 130321343

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 169435072) is [1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is [2H]C([2H])(Br)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])n1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21.
What is the InChIKey of [1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is HEWSXAZQMCDEMO-LMNHOEEKSA-N. The full InChI is InChI=1S/C21H28BrNO/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/i5D2,8D2,9D2,12D2,13D2.
What are the key properties of [1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 400.43 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-1,1,2,2,3,3,4,4,5,5-decadeuteriopentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 169435072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).