[1-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

C21H29NO2 — CID 169447606

IUPAC[1-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILES[2H]C([2H])(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])n1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIInChI=1S/C21H29NO2/c1-20(2)19(21(20,3)4)18(24)16-14-22(12-8-5-9-13-23)17-11-7-6-10-15(16)17/h6-7,10-11,14,19,23H,5,8-9,12-13H2,1-4H3/i5D2,8D2,9D2,12D2,13D2
InChIKeyAFWBYMXUEMOBRP-LMNHOEEKSA-N
MW337.53 g/mol
LogP4.67
Rot. Bonds7

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

[1-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 169447606) has the molecular formula C21H29NO2 and a molecular weight of 337.53 g/mol. Its IUPAC name is [1-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[1-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID169447606
Molecular FormulaC21H29NO2
Molecular Weight337.53 g/mol
Exact Mass337.28
IUPAC Name[1-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILES[2H]C([2H])(O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])n1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
InChIInChI=1S/C21H29NO2/c1-20(2)19(21(20,3)4)18(24)16-14-22(12-8-5-9-13-23)17-11-7-6-10-15(16)17/h6-7,10-11,14,19,23H,5,8-9,12-13H2,1-4H3/i5D2,8D2,9D2,12D2,13D2
InChIKeyAFWBYMXUEMOBRP-LMNHOEEKSA-N
XLogP4.67
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[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
[1-(4-hydroxybutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11580465
[1-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11559687
[1-[(2R)-2,3-dihydroxypropyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11681218
[1-(2-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 132989410
5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid
CID 86268508
[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-[2-(4-methylpiperazin-1-yl)acetyl]indol-1-yl]acetic acid
CID 170861226

Frequently Asked Questions

What is the IUPAC name of [1-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [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) is [1-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [1-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [1-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is [2H]C([2H])(O)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-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is AFWBYMXUEMOBRP-LMNHOEEKSA-N. The full InChI is InChI=1S/C21H29NO2/c1-20(2)19(21(20,3)4)18(24)16-14-22(12-8-5-9-13-23)17-11-7-6-10-15(16)17/h6-7,10-11,14,19,23H,5,8-9,12-13H2,1-4H3/i5D2,8D2,9D2,12D2,13D2.
What are the key properties of [1-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[1-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 337.53 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,2,2,3,3,4,4,5,5-decadeuterio-5-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 169447606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).