5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid

C21H27NO3 — CID 86268508

IUPAC5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid
SMILESCC1(C)C(C(=O)c2cn(CCCCC(=O)O)c3ccccc23)C1(C)C
InChIInChI=1S/C21H27NO3/c1-20(2)19(21(20,3)4)18(25)15-13-22(12-8-7-11-17(23)24)16-10-6-5-9-14(15)16/h5-6,9-10,13,19H,7-8,11-12H2,1-4H3,(H,23,24)
InChIKeyUUTHIAPDCFFQKQ-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.76
Rot. Bonds7

About 5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid

5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid (PubChem CID 86268508) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid
PubChem CID86268508
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid
SMILESCC1(C)C(C(=O)c2cn(CCCCC(=O)O)c3ccccc23)C1(C)C
InChIInChI=1S/C21H27NO3/c1-20(2)19(21(20,3)4)18(25)15-13-22(12-8-7-11-17(23)24)16-10-6-5-9-14(15)16/h5-6,9-10,13,19H,7-8,11-12H2,1-4H3,(H,23,24)
InChIKeyUUTHIAPDCFFQKQ-UHFFFAOYSA-N
XLogP4.76
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-hydroxybutyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11580465
[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-[2-(4-methylpiperazin-1-yl)ethyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11559687
4-[1-(3-carboxypropyl)indol-3-yl]-4-oxobutanoic acid
CID 22400520
N-(2-oxothiolan-3-yl)-5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanamide
CID 90464187
4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493
5-[3-(4-methylnaphthalene-1-carbonyl)indol-1-yl]pentanoic acid
CID 91864527
[1-[(2R)-2,3-dihydroxypropyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11681218
[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-(2-hydroxypentyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 132989410
[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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid?
The IUPAC name of 5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid (CID 86268508) is 5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid?
The canonical SMILES for 5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid is CC1(C)C(C(=O)c2cn(CCCCC(=O)O)c3ccccc23)C1(C)C.
What is the InChIKey of 5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid?
The InChIKey is UUTHIAPDCFFQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-20(2)19(21(20,3)4)18(25)15-13-22(12-8-7-11-17(23)24)16-10-6-5-9-14(15)16/h5-6,9-10,13,19H,7-8,11-12H2,1-4H3,(H,23,24).
What are the key properties of 5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid?
5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid has a molecular weight of 341.45 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2,3,3-tetramethylcyclopropanecarbonyl)indol-1-yl]pentanoic acid is sourced from PubChem (CID 86268508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).