2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile

C24H19ClN2O — CID 171781189

IUPAC2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile
SMILESCc1[nH]c2cc(C(C#N)(c3ccccc3)c3ccc(O)c(Cl)c3)ccc2c1C
InChIInChI=1S/C24H19ClN2O/c1-15-16(2)27-22-13-19(8-10-20(15)22)24(14-26,17-6-4-3-5-7-17)18-9-11-23(28)21(25)12-18/h3-13,27-28H,1-2H3
InChIKeyXEUWMGXZGPEDAE-UHFFFAOYSA-N
MW386.88 g/mol
LogP6.00
Rot. Bonds3

About 2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile

2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile (PubChem CID 171781189) has the molecular formula C24H19ClN2O and a molecular weight of 386.88 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile
PubChem CID171781189
Molecular FormulaC24H19ClN2O
Molecular Weight386.88 g/mol
Exact Mass386.12
IUPAC Name2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile
SMILESCc1[nH]c2cc(C(C#N)(c3ccccc3)c3ccc(O)c(Cl)c3)ccc2c1C
InChIInChI=1S/C24H19ClN2O/c1-15-16(2)27-22-13-19(8-10-20(15)22)24(14-26,17-6-4-3-5-7-17)18-9-11-23(28)21(25)12-18/h3-13,27-28H,1-2H3
InChIKeyXEUWMGXZGPEDAE-UHFFFAOYSA-N
XLogP6.00
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile?
The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile (CID 171781189) is 2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile.
What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile?
The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile is Cc1[nH]c2cc(C(C#N)(c3ccccc3)c3ccc(O)c(Cl)c3)ccc2c1C.
What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile?
The InChIKey is XEUWMGXZGPEDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O/c1-15-16(2)27-22-13-19(8-10-20(15)22)24(14-26,17-6-4-3-5-7-17)18-9-11-23(28)21(25)12-18/h3-13,27-28H,1-2H3.
What are the key properties of 2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile?
2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile has a molecular weight of 386.88 g/mol, XLogP of 6.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-hydroxyphenyl)-2-(2,3-dimethyl-1H-indol-6-yl)-2-phenylacetonitrile is sourced from PubChem (CID 171781189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).