4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile

C20H18Cl2N2O2 — CID 70162989

IUPAC4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile
SMILESN#CCCCc1c(CO)[nH]c2ccc(OCc3c(Cl)cccc3Cl)cc12
InChIInChI=1S/C20H18Cl2N2O2/c21-17-5-3-6-18(22)16(17)12-26-13-7-8-19-15(10-13)14(4-1-2-9-23)20(11-25)24-19/h3,5-8,10,24-25H,1-2,4,11-12H2
InChIKeyVOFTVNFWIKXMSE-UHFFFAOYSA-N
MW389.28 g/mol
LogP5.39
Rot. Bonds7

About 4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile

4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile (PubChem CID 70162989) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is 4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile.

Molecular Properties

Compound Name4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile
PubChem CID70162989
Molecular FormulaC20H18Cl2N2O2
Molecular Weight389.28 g/mol
Exact Mass388.07
IUPAC Name4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile
SMILESN#CCCCc1c(CO)[nH]c2ccc(OCc3c(Cl)cccc3Cl)cc12
InChIInChI=1S/C20H18Cl2N2O2/c21-17-5-3-6-18(22)16(17)12-26-13-7-8-19-15(10-13)14(4-1-2-9-23)20(11-25)24-19/h3,5-8,10,24-25H,1-2,4,11-12H2
InChIKeyVOFTVNFWIKXMSE-UHFFFAOYSA-N
XLogP5.39
TPSA69.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.28
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile?
The IUPAC name of 4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile (CID 70162989) is 4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile.
What is the SMILES notation for 4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile?
The canonical SMILES for 4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile is N#CCCCc1c(CO)[nH]c2ccc(OCc3c(Cl)cccc3Cl)cc12.
What is the InChIKey of 4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile?
The InChIKey is VOFTVNFWIKXMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c21-17-5-3-6-18(22)16(17)12-26-13-7-8-19-15(10-13)14(4-1-2-9-23)20(11-25)24-19/h3,5-8,10,24-25H,1-2,4,11-12H2.
What are the key properties of 4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile?
4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile has a molecular weight of 389.28 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2,6-dichlorophenyl)methoxy]-2-(hydroxymethyl)-1H-indol-3-yl]butanenitrile is sourced from PubChem (CID 70162989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).