1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole

C26H23ClFNO2 — CID 156877390

IUPAC1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole
SMILESFc1ccc(-n2c(C3CCOCC3)cc3cc(OCc4ccccc4)ccc32)cc1Cl
InChIInChI=1S/C26H23ClFNO2/c27-23-16-21(6-8-24(23)28)29-25-9-7-22(31-17-18-4-2-1-3-5-18)14-20(25)15-26(29)19-10-12-30-13-11-19/h1-9,14-16,19H,10-13,17H2
InChIKeyOJJRISZPNHAPGD-UHFFFAOYSA-N
MW435.93 g/mol
LogP6.90
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole

1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole (PubChem CID 156877390) has the molecular formula C26H23ClFNO2 and a molecular weight of 435.93 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole
PubChem CID156877390
Molecular FormulaC26H23ClFNO2
Molecular Weight435.93 g/mol
Exact Mass435.14
IUPAC Name1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole
SMILESFc1ccc(-n2c(C3CCOCC3)cc3cc(OCc4ccccc4)ccc32)cc1Cl
InChIInChI=1S/C26H23ClFNO2/c27-23-16-21(6-8-24(23)28)29-25-9-7-22(31-17-18-4-2-1-3-5-18)14-20(25)15-26(29)19-10-12-30-13-11-19/h1-9,14-16,19H,10-13,17H2
InChIKeyOJJRISZPNHAPGD-UHFFFAOYSA-N
XLogP6.90
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.93
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(4-Chloro-phenoxymethyl)-1-methyl-3-piperidin-1-ylmethyl-1H-indole
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2-(4-Fluorophenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol
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CID 10162529
5-Methoxy-2-(4-methoxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indole
CID 10163111
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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole (CID 156877390) is 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole is Fc1ccc(-n2c(C3CCOCC3)cc3cc(OCc4ccccc4)ccc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole?
The InChIKey is OJJRISZPNHAPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFNO2/c27-23-16-21(6-8-24(23)28)29-25-9-7-22(31-17-18-4-2-1-3-5-18)14-20(25)15-26(29)19-10-12-30-13-11-19/h1-9,14-16,19H,10-13,17H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole?
1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole has a molecular weight of 435.93 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)-5-phenylmethoxyindole is sourced from PubChem (CID 156877390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).