2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol

C34H41NO3 — CID 89398611

IUPAC2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol
SMILESCCC(C)c1ccc(OC(OCc2ccccc2O)C(C)(c2c[nH]c3ccccc23)C2CCCCC2)cc1
InChIInChI=1S/C34H41NO3/c1-4-24(2)25-18-20-28(21-19-25)38-33(37-23-26-12-8-11-17-32(26)36)34(3,27-13-6-5-7-14-27)30-22-35-31-16-10-9-15-29(30)31/h8-12,15-22,24,27,33,35-36H,4-7,13-14,23H2,1-3H3
InChIKeyBSARACKPOYGVJA-UHFFFAOYSA-N
MW511.71 g/mol
LogP8.85
Rot. Bonds10

About 2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol

2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol (PubChem CID 89398611) has the molecular formula C34H41NO3 and a molecular weight of 511.71 g/mol. Its IUPAC name is 2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol.

Molecular Properties

Compound Name2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol
PubChem CID89398611
Molecular FormulaC34H41NO3
Molecular Weight511.71 g/mol
Exact Mass511.31
IUPAC Name2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol
SMILESCCC(C)c1ccc(OC(OCc2ccccc2O)C(C)(c2c[nH]c3ccccc23)C2CCCCC2)cc1
InChIInChI=1S/C34H41NO3/c1-4-24(2)25-18-20-28(21-19-25)38-33(37-23-26-12-8-11-17-32(26)36)34(3,27-13-6-5-7-14-27)30-22-35-31-16-10-9-15-29(30)31/h8-12,15-22,24,27,33,35-36H,4-7,13-14,23H2,1-3H3
InChIKeyBSARACKPOYGVJA-UHFFFAOYSA-N
XLogP8.85
TPSA54.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 58.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol with MolForge

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Related Compounds

1-[(2R)-butan-2-yl]-4-[1-(2-cyclohexylethoxy)ethoxy]benzene
CID 89233855
4-[1-(4-butan-2-ylphenoxy)-2,2-dimethylpropoxy]-3,4-dihydro-2H-chromene
CID 118423862
cis-(1S,2R)-N-[(2S)-4-(1H-indol-3-yl)-4-methylpentan-2-yl]-2-methoxycyclopentan-1-amine
CID 124724954
1-cyclopentyl-2-(1H-indol-3-yl)ethanone
CID 126509630
2-(2-cyclopentyl-2-methylpropyl)phenol
CID 160603986
2,2,2-tris(1H-indol-3-yl)ethanol
CID 146232723
butan-2-ylcyclopentane;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;carbanide;cyclopentane;ruthenium(2+)
CID 162289030
(2R)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-ethoxyphenyl)acetamide
CID 98097728
2-butan-2-yl-6-[4-(naphthalen-1-ylmethoxy)cyclohexyl]oxynaphthalene
CID 71073490
ethane;3-(2-propan-2-yloxyethoxymethyl)-1H-indole
CID 162382666
3-(1-cyclohexylpropyl)-1H-indole
CID 174511167
N-cyclohexyl-2-[cyclopropyl-[2-(1H-indol-3-yl)acetyl]amino]-2-(4-hydroxyphenyl)acetamide
CID 43811744

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol?
The IUPAC name of 2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol (CID 89398611) is 2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol.
What is the SMILES notation for 2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol?
The canonical SMILES for 2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol is CCC(C)c1ccc(OC(OCc2ccccc2O)C(C)(c2c[nH]c3ccccc23)C2CCCCC2)cc1.
What is the InChIKey of 2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol?
The InChIKey is BSARACKPOYGVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO3/c1-4-24(2)25-18-20-28(21-19-25)38-33(37-23-26-12-8-11-17-32(26)36)34(3,27-13-6-5-7-14-27)30-22-35-31-16-10-9-15-29(30)31/h8-12,15-22,24,27,33,35-36H,4-7,13-14,23H2,1-3H3.
What are the key properties of 2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol?
2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol has a molecular weight of 511.71 g/mol, XLogP of 8.85, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-butan-2-ylphenoxy)-2-cyclohexyl-2-(1H-indol-3-yl)propoxy]methyl]phenol is sourced from PubChem (CID 89398611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).