[5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

C26H37NO4 — CID 11683348

IUPAC[5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCO)cc23)C1(C)C
InChIInChI=1S/C26H37NO4/c1-25(2)24(26(25,3)4)23(29)21-17-27(16-18-9-13-30-14-10-18)22-8-7-19(15-20(21)22)31-12-6-5-11-28/h7-8,15,17-18,24,28H,5-6,9-14,16H2,1-4H3
InChIKeyXKZHZNUJAKUQJN-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.08
Rot. Bonds9

About [5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone

[5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (PubChem CID 11683348) has the molecular formula C26H37NO4 and a molecular weight of 427.59 g/mol. Its IUPAC name is [5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.

Molecular Properties

Compound Name[5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
PubChem CID11683348
Molecular FormulaC26H37NO4
Molecular Weight427.59 g/mol
Exact Mass427.27
IUPAC Name[5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
SMILESCC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCO)cc23)C1(C)C
InChIInChI=1S/C26H37NO4/c1-25(2)24(26(25,3)4)23(29)21-17-27(16-18-9-13-30-14-10-18)22-8-7-19(15-20(21)22)31-12-6-5-11-28/h7-8,15,17-18,24,28H,5-6,9-14,16H2,1-4H3
InChIKeyXKZHZNUJAKUQJN-UHFFFAOYSA-N
XLogP5.08
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)(1-pentyl-1H-indol-3-yl)methanone
CID 56841530
Jwh 250
CID 44397540
Jwh 302
CID 11493740
2-(4-Methoxyphenyl)-1-(1-pentylindol-3-YL)ethanone
CID 44397641
1-[3-(4-Decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid
CID 11670893
5-Methoxyindole-3-carbaldehyde
CID 82758
5-(phenylmethoxy)-1H-indole-3-carbaldehyde
CID 81398
6-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11508949
7-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11595816
6-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11669478
6-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-5-ol
CID 24768496
3-acetyl-1-(4-ethoxyphenyl)-2-methyl-1H-indol-5-yl acetate
CID 1150669

Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The IUPAC name of [5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone (CID 11683348) is [5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone.
What is the SMILES notation for [5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The canonical SMILES for [5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(OCCCCO)cc23)C1(C)C.
What is the InChIKey of [5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
The InChIKey is XKZHZNUJAKUQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO4/c1-25(2)24(26(25,3)4)23(29)21-17-27(16-18-9-13-30-14-10-18)22-8-7-19(15-20(21)22)31-12-6-5-11-28/h7-8,15,17-18,24,28H,5-6,9-14,16H2,1-4H3.
What are the key properties of [5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone?
[5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone has a molecular weight of 427.59 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hydroxybutoxy)-1-(oxan-4-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone is sourced from PubChem (CID 11683348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).