[1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol

C21H25NO2 — CID 153303385

IUPAC[1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol
SMILESCC(C)CCCn1c(-c2ccccc2)cc2ccc(OCO)cc21
InChIInChI=1S/C21H25NO2/c1-16(2)7-6-12-22-20(17-8-4-3-5-9-17)13-18-10-11-19(24-15-23)14-21(18)22/h3-5,8-11,13-14,16,23H,6-7,12,15H2,1-2H3
InChIKeyZXCIYPKBJIHCKB-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.07
Rot. Bonds7

About [1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol

[1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol (PubChem CID 153303385) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is [1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol.

Molecular Properties

Compound Name[1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol
PubChem CID153303385
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name[1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol
SMILESCC(C)CCCn1c(-c2ccccc2)cc2ccc(OCO)cc21
InChIInChI=1S/C21H25NO2/c1-16(2)7-6-12-22-20(17-8-4-3-5-9-17)13-18-10-11-19(24-15-23)14-21(18)22/h3-5,8-11,13-14,16,23H,6-7,12,15H2,1-2H3
InChIKeyZXCIYPKBJIHCKB-UHFFFAOYSA-N
XLogP5.07
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.44
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol?
The IUPAC name of [1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol (CID 153303385) is [1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol.
What is the SMILES notation for [1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol?
The canonical SMILES for [1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol is CC(C)CCCn1c(-c2ccccc2)cc2ccc(OCO)cc21.
What is the InChIKey of [1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol?
The InChIKey is ZXCIYPKBJIHCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-16(2)7-6-12-22-20(17-8-4-3-5-9-17)13-18-10-11-19(24-15-23)14-21(18)22/h3-5,8-11,13-14,16,23H,6-7,12,15H2,1-2H3.
What are the key properties of [1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol?
[1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol has a molecular weight of 323.44 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpentyl)-2-phenylindol-6-yl]oxymethanol is sourced from PubChem (CID 153303385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).